mp-29157: Si3P2Pt (triclinic, P1, 1)

material

Si₃P₂Pt

ID:

mp-29157

DOI:

10.17188/1203450

Electronic Structure
X-Ray Diffraction
X-Ray Absorption
Substrates
Elasticity
Piezoelectricity
Similar Structures
Calculation Summary
User Data
Provenance/Citation

Tags: Platinum silicide phosphide (1/3/2)

Material Details

Final Magnetic Moment 0.000 μ_B Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering Unknown
Formation Energy / Atom -0.412 eV Calculated formation energy from the elements normalized to per atom in the unit cell.
Energy Above Hull / Atom 0.000 eV The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.
Density 5.43 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.607 eV In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin P1 [1]
Hall P 1
Point Group 1
Crystal System triclinic

Band Structure

Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

Select radiation source:

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV

3 eV

FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:

substrate material	substrate orientation	film orientation	elastic energy [meV]	MCIA^† [Å²]
Cu (mp-30)	<1 0 0>	<1 -1 1>	0.017	170.5
WS₂ (mp-224)	<0 0 1>	<1 1 1>	0.043	150.2
MoS₂ (mp-1434)	<0 0 1>	<1 1 1>	0.043	150.2
ZrO₂ (mp-2858)	<1 1 1>	<1 1 0>	0.046	206.1
LiGaO₂ (mp-5854)	<0 0 1>	<1 0 -1>	0.053	250.9
CdWO₄ (mp-19387)	<0 1 0>	<0 1 1>	0.060	289.9
InAs (mp-20305)	<1 0 0>	<1 -1 1>	0.067	113.7
Mg (mp-153)	<0 0 1>	<1 1 1>	0.072	150.2
ZrO₂ (mp-2858)	<1 0 -1>	<0 1 1>	0.080	145.0
SrTiO₃ (mp-4651)	<1 1 1>	<0 1 -1>	0.081	139.1
ZnTe (mp-2176)	<1 0 0>	<1 -1 1>	0.083	113.7
InP (mp-20351)	<1 1 1>	<0 0 1>	0.086	308.3
GaP (mp-2490)	<1 1 0>	<1 0 1>	0.087	213.7
LaF₃ (mp-905)	<1 0 0>	<1 0 0>	0.104	270.0
BaTiO₃ (mp-5986)	<1 1 1>	<1 -1 0>	0.108	199.8
TePb (mp-19717)	<1 0 0>	<1 -1 1>	0.117	170.5
CaF₂ (mp-2741)	<1 1 0>	<1 0 1>	0.120	213.7
Mg (mp-153)	<1 1 0>	<0 1 -1>	0.122	231.8
ZrO₂ (mp-2858)	<1 0 1>	<0 0 1>	0.123	128.5
SiC (mp-8062)	<1 0 0>	<1 -1 1>	0.136	56.8
LiAlO₂ (mp-3427)	<1 0 1>	<0 0 1>	0.141	128.5
SiC (mp-7631)	<0 0 1>	<1 -1 -1>	0.158	166.5
MgF₂ (mp-1249)	<1 0 1>	<0 1 -1>	0.161	185.4
SiC (mp-11714)	<0 0 1>	<1 -1 -1>	0.161	166.5
PbS (mp-21276)	<1 1 1>	<0 0 1>	0.165	308.3
NdGaO₃ (mp-3196)	<0 1 0>	<1 0 1>	0.166	213.7
Si (mp-149)	<1 1 0>	<1 0 1>	0.169	213.7
LiNbO₃ (mp-3731)	<0 0 1>	<0 0 1>	0.170	282.6
TbScO₃ (mp-31119)	<0 1 1>	<0 1 -1>	0.173	324.5
CeO₂ (mp-20194)	<1 1 0>	<1 0 1>	0.178	213.7
LiTaO₃ (mp-3666)	<0 0 1>	<0 0 1>	0.178	282.6
C (mp-66)	<1 1 0>	<1 -1 0>	0.180	199.8
Ag (mp-124)	<1 0 0>	<1 -1 1>	0.200	170.5
Mg (mp-153)	<1 1 1>	<0 0 1>	0.210	179.8
DyScO₃ (mp-31120)	<0 1 1>	<0 1 -1>	0.211	324.5
C (mp-48)	<1 0 0>	<0 0 1>	0.219	77.1
Si (mp-149)	<1 0 0>	<1 0 -1>	0.219	150.5
MgF₂ (mp-1249)	<0 0 1>	<0 0 1>	0.219	154.2
CeO₂ (mp-20194)	<1 0 0>	<1 0 -1>	0.223	150.5
ZnO (mp-2133)	<1 1 0>	<0 0 1>	0.254	179.8
GaSe (mp-1943)	<0 0 1>	<1 0 0>	0.254	225.0
GaP (mp-2490)	<1 0 0>	<1 0 -1>	0.260	150.5
SiC (mp-11714)	<1 1 0>	<1 1 0>	0.271	274.7
GaN (mp-804)	<1 1 1>	<1 0 -1>	0.277	150.5
GdScO₃ (mp-5690)	<0 1 1>	<0 1 -1>	0.283	324.5
LiGaO₂ (mp-5854)	<0 1 1>	<1 0 1>	0.296	213.7
CdSe (mp-2691)	<1 0 0>	<1 -1 1>	0.298	113.7
AlN (mp-661)	<1 0 1>	<0 1 0>	0.301	198.8
Al₂O₃ (mp-1143)	<1 0 1>	<0 1 0>	0.303	198.8
SiC (mp-7631)	<1 0 0>	<1 -1 -1>	0.305	277.5

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
210	63	92	5	17	-16
63	248	76	-10	-27	29
92	76	187	12	3	-11
5	-10	12	100	-7	-23
17	-27	3	-7	111	6
-16	29	-11	-23	6	85

Compliance Tensor Sij (10^-12Pa^-1)
6.5	-1.1	-2.6	0.1	-1.2	1.3
-1.1	5.3	-1.8	0.4	1.7	-2.2
-2.6	-1.8	7.5	-0.7	-0.4	0.9
0.1	0.4	-0.7	10.8	0.6	2.7
-1.2	1.7	-0.4	0.6	9.8	-1.3
1.3	-2.2	0.9	2.7	-1.3	13.6

Shear Modulus G_V 87 GPa	Bulk Modulus K_V 123 GPa
Shear Modulus G_R 74 GPa	Bulk Modulus K_R 122 GPa
Shear Modulus G_VRH 80 GPa	Bulk Modulus K_VRH 123 GPa
Elastic Anisotropy 0.84	Poisson's Ratio 0.23

Piezoelectricity

Reference for tensor and properties: Methodology

Piezoelectric Tensor e_ij (C/m²)
0.02873	-0.01499	0.04555	0.00891	0.03855	-0.14950
0.03570	-0.43009	0.05017	0.09089	0.01420	0.05607
-0.03686	-0.00043	0.10047	-0.18089	0.09028	0.03983

Piezoelectric Modulus ‖e_ij‖_max

0.43266 C/m²

Crystallographic Direction v_max
0.00000
1.00000
-0.14286

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Li₂Mn₃SbO₈ (mp-763186)	0.4635	0.000	4
Li₂VSi₃O₈ (mp-767616)	0.5009	0.095	4
LiMnSnO₄ (mp-770037)	0.4878	0.001	4
LiNiSnO₄ (mp-771613)	0.4654	0.008	4
LiFeSbO₄ (mp-771926)	0.4824	0.003	4
ReP₄ (mp-27267)	0.3395	0.000	2
NiP₄ (mp-769108)	0.2860	0.076	2
FeP₄ (mp-27164)	0.3356	0.000	2
NiP₄ (mp-770274)	0.3130	0.080	2
P₄Ru (mp-27173)	0.3226	0.000	2
Si₄P₄Ru (mp-14983)	0.3493	0.000	3
Co(SiP)₃ (mp-29187)	0.3091	0.000	3
Si₂P₂Pt (mp-505309)	0.3417	0.124	3
Fe(SiP)₄ (mp-9198)	0.3243	0.000	3
Co₂(GeS)₃ (mp-2956)	0.3945	0.000	3
Li₄Ti₂Cr₃Ni₃O₁₆ (mp-770552)	0.5855	0.085	5
Li₄Mn₂Fe₃Ni₃O₁₆ (mp-766768)	0.5943	0.082	5
Li₄Ti₂Mn₃Cr₃O₁₆ (mp-770152)	0.5757	0.024	5
Li₄Nb₃Cu₃(SnO₈)₂ (mp-775145)	0.5880	0.128	5
Li₄Cr₃Co₂Sn₃O₁₆ (mp-775520)	0.5868	0.097	5

Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). E_hull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type GGA	Energy Cutoff 520 eV
# of K-points 72	U Values --
Pseudopotentials VASP PAW: Si P Pt	Final Energy/Atom -5.9358 eV
Corrected Energy -71.2292 eV How do we arrive at this value? -71.2292 eV = -71.2292 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:

Ivano Castelli

name	conditions	value	ref
band gap	type indirect method Kohn-Sham functional GLLB-SC	0.64 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method Kohn-Sham functional GLLB-SC	1.27 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type indirect method quasiparticle functional GLLB-SC	0.89 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
band gap	type direct method quasiparticle functional GLLB-SC	1.52 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }
derivative discontinuity	functional GLLB-SC	0.25 eV	Citation 1 @article {AENM:AENM201400915, author = {Castelli, Ivano E. and Huser, Falco and Pandey, Mohnish and Li, Hong and Thygesen, Kristian S. and Seger, Brian and Jain, Anubhav and Persson, Kristin A. and Ceder, Gerbrand and Jacobsen, Karsten W.}, title = {New Light-Harvesting Materials Using Accurate and Efficient Bandgap Calculations}, journal = {Advanced Energy Materials}, volume = {5}, number = {2}, issn = {1614-6840}, url = {http://dx.doi.org/10.1002/aenm.201400915}, doi = {10.1002/aenm.201400915}, pages = {1400915--n/a}, keywords = {photoelectrochemical cells, light-harvesting materials, high-throughput screening, Pourbaix diagrams, stability}, year = {2015}, note = {1400915}, } Citation 2 @article{PhysRevA.51.1944, title = {Self-consistent approximation to the Kohn-Sham exchange potential}, author = {Gritsenko, Oleg and van Leeuwen, Robert and van Lenthe, Erik and Baerends, Evert Jan}, journal = {Phys. Rev. A}, volume = {51}, issue = {3}, pages = {1944--1954}, numpages = {0}, year = {1995}, month = {Mar}, publisher = {American Physical Society}, doi = {10.1103/PhysRevA.51.1944}, url = {http://link.aps.org/doi/10.1103/PhysRevA.51.1944} }

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

84944

Submitted by

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)

Stiffness Tensor Cij (GPa)
210	63	92	5	17	-16
63	248	76	-10	-27	29
92	76	187	12	3	-11
5	-10	12	100	-7	-23
17	-27	3	-7	111	6
-16	29	-11	-23	6	85

Stiffness Tensor Cij (GPa)
210	63	92	5	17	-16
63	248	76	-10	-27	29
92	76	187	12	3	-11
5	-10	12	100	-7	-23
17	-27	3	-7	111	6
-16	29	-11	-23	6	85

material

Si3P2Pt

ID:

mp-29157

DOI:

10.17188/1203450

BibTeX Citation

Material Details

Final Magnetic Moment

Magnetic Ordering

Formation Energy / Atom

Energy Above Hull / Atom

Density

Decomposes To

Band Gap

Space Group

Hermann Mauguin

Hall

Point Group

Crystal System

Band Structure

Density of States

X-Ray Diffraction

X-Ray Absorption Spectra

Substrates

Elasticity

Stiffness Tensor Cij (GPa)

Compliance Tensor Sij (10-12Pa-1)

Shear Modulus GV

Bulk Modulus KV

Shear Modulus GR

Bulk Modulus KR

Shear Modulus GVRH

Bulk Modulus KVRH

Elastic Anisotropy

Poisson's Ratio

Piezoelectricity

Piezoelectric Tensor eij (C/m2)

Piezoelectric Modulus ‖eij‖max

Crystallographic Direction vmax

Similar Structures

Calculation Summary

Elasticity

Structure Optimization

Run Type

Energy Cutoff

# of K-points

U Values

Pseudopotentials

Final Energy/Atom

Corrected Energy

Energy Corrections

MPRelaxSet Potcar Correction

MP Gas Correction

MP Anion Correction

MP Advanced Correction

Detailed input parameters and outputs for all calculations

User Data

dtu

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

Citation 1

Citation 2

JSON History

BibTex Citation

ICSD IDs

Submitted by

Si₃P₂Pt

Compliance Tensor Sij (10^-12Pa^-1)

Shear Modulus G_V

Bulk Modulus K_V

Shear Modulus G_R

Bulk Modulus K_R

Shear Modulus G_VRH

Bulk Modulus K_VRH

Piezoelectric Tensor e_ij (C/m²)

Piezoelectric Modulus ‖e_ij‖_max

Crystallographic Direction v_max

Stiffness Tensor Cij (GPa)
210	63	92	5	17	-16
63	248	76	-10	-27	29
92	76	187	12	3	-11
5	-10	12	100	-7	-23
17	-27	3	-7	111	6
-16	29	-11	-23	6	85