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
Dielectric Properties
Similar Structures
Calculation Summary
Provenance/Citation

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

Material Details

Final Magnetic Moment 0.003 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 NM
Formation Energy / Atom -0.407 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 0.576 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

Electronic Structure

Topological data for ICSD ID 84944 from Topological Materials Database

Topological Classification

trivial*

Subclassification

LCEBR^†

* trivial insulator or metal

^† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

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)
0.03262	-0.01387	0.04527	0.00941	0.05180	-0.14446
0.03595	-0.42114	0.04421	0.10046	0.01628	0.06490
-0.02916	0.00336	0.10080	-0.18361	0.09348	0.03906

Piezoelectric Modulus ‖e_ij‖_max

0.44303 C/m²

Crystallographic Direction v_max
-0.00000
0.00000
-1.00000

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
18.16	-0.75	0.38
-0.75	19.53	0.29
0.38	0.29	19.26

Dielectric Tensor ε_ij (total)
20.58	-0.69	0.37
-0.69	21.28	0.33
0.37	0.33	21.31

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

18.98

Polycrystalline dielectric constant ε_poly
(total)

21.05

Refractive Index n

4.36

Potentially ferroelectric?

Unknown

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
Fe(SiP)₄ (mp-9198)	0.2608	0.000	3
Si₂P₂Pt (mp-505309)	0.2286	0.124	3
Co(SiP)₃ (mp-29187)	0.2292	0.000	3
Si₄P₄Ru (mp-14983)	0.2359	0.000	3
Sr(As₃Pt₂)₂ (mp-14500)	0.3790	0.000	3
LiNiSnO₄ (mp-771613)	0.4398	0.009	4
Li₂VSi₃O₈ (mp-767616)	0.3725	0.092	4
Li₂MnV₃O₈ (mp-775327)	0.4152	0.007	4
Li₂Si₃NiO₈ (mp-767953)	0.3532	0.076	4
CuAsPtS₂ (mp-1078511)	0.4089	0.000	4
NiP₄ (mp-770274)	0.1996	0.087	2
FeP₄ (mp-27164)	0.2019	0.001	2
P₄Ru (mp-27173)	0.1847	0.000	2
NiP₄ (mp-769108)	0.1943	0.078	2
FeP₄ (mp-570553)	0.2280	0.000	2
Li₄V₂Cr₃Sb₃O₁₆ (mp-775451)	0.4543	0.098	5
Li₄Ti₃Mn₂Ni₃O₁₆ (mp-771397)	0.4754	0.290	5
Li₄Mn₃Co₂Ni₃O₁₆ (mp-868013)	0.4732	0.087	5
Li₄Ti₃Mn₃(NiO₈)₂ (mp-770507)	0.4735	0.061	5
Li₄Fe₃Co₂Cu₃O₁₆ (mp-763163)	0.4615	0.089	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 None	U Values --
Pseudopotentials VASP PAW: Si P Pt	Final Energy/Atom -5.9364 eV
Corrected Energy -71.2362 eV How do we arrive at this value? -71.2362 eV = -71.2362 eV (uncorrected energy) Definitions of corrections

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation

ICSD IDs

84944

Submitted by

Materials Project

User remarks:

Platinum silicide phosphide (1/3/2)

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

Electronic Structure

Topological Classification

Subclassification

Band Structure and 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

Dielectric Properties

Dielectric Tensor εij∞ (electronic contribution)

Dielectric Tensor εij (total)

Polycrystalline dielectric constant εpoly∞ (electronic contribution)

Polycrystalline dielectric constant εpoly (total)

Refractive Index n

Potentially ferroelectric?

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

JSON History

BibTex Citation

ICSD IDs

Submitted by

User remarks:

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

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)

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