mp-1115: PtSe2 (trigonal, P-3m1, 164)

material

PtSe₂

ID:

mp-1115

DOI:

10.17188/1187595

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

Warnings: [?]

Large change in c lattice parameter during relaxation.
Large change in volume during relaxation.

Tags: Platinum(IV) selenide Sudovikovite

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 -0.392 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 7.82 g/cm³ The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)
Decomposes To Stable
Band Gap 0.827 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 P3m1 [164]
Hall -P 3 2"
Point Group 3m
Crystal System trigonal

Band Structure

Density of States

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

sign indicates spin ↑ ↓

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]
AlN (mp-661)	<0 0 1>	<0 0 1>	0.000	110.3
SiO₂ (mp-6930)	<1 1 1>	<1 1 0>	0.001	159.4
MgF₂ (mp-1249)	<1 0 0>	<1 0 0>	0.003	115.0
CdWO₄ (mp-19387)	<1 0 0>	<1 1 0>	0.008	159.4
YAlO₃ (mp-3792)	<0 0 1>	<1 0 1>	0.009	364.9
Cu (mp-30)	<1 0 0>	<1 1 1>	0.009	166.8
BN (mp-984)	<0 0 1>	<0 0 1>	0.010	49.0
C (mp-48)	<0 0 1>	<0 0 1>	0.010	36.8
Cu (mp-30)	<1 1 0>	<1 0 1>	0.011	130.3
PbS (mp-21276)	<1 0 0>	<1 0 0>	0.011	184.1
Fe₂O₃ (mp-24972)	<0 0 1>	<0 0 1>	0.013	159.3
Ge₃(BiO₃)₄ (mp-23560)	<1 1 1>	<0 0 1>	0.013	196.0
LiF (mp-1138)	<1 1 0>	<1 1 1>	0.015	166.8
BaF₂ (mp-1029)	<1 0 0>	<1 0 0>	0.016	115.0
YAlO₃ (mp-3792)	<1 1 1>	<1 0 1>	0.017	312.8
Ni (mp-23)	<1 1 1>	<0 0 1>	0.019	85.8
DyScO₃ (mp-31120)	<0 1 0>	<0 0 1>	0.020	306.3
YVO₄ (mp-19133)	<1 1 1>	<1 0 0>	0.029	253.1
BaTiO₃ (mp-5986)	<1 1 1>	<1 0 1>	0.030	234.6
CaF₂ (mp-2741)	<1 1 1>	<0 0 1>	0.030	159.3
InP (mp-20351)	<1 1 0>	<1 0 0>	0.032	207.1
ZrO₂ (mp-2858)	<1 1 -1>	<1 1 0>	0.034	279.0
BaTiO₃ (mp-5986)	<1 0 0>	<1 0 1>	0.034	234.6
C (mp-48)	<1 1 0>	<1 1 0>	0.035	199.3
PbSe (mp-2201)	<1 0 0>	<1 0 0>	0.036	115.0
InAs (mp-20305)	<1 1 0>	<1 1 0>	0.043	159.4
YVO₄ (mp-19133)	<1 0 0>	<1 0 1>	0.043	182.5
CdWO₄ (mp-19387)	<0 1 0>	<1 0 0>	0.044	161.1
YVO₄ (mp-19133)	<0 0 1>	<1 1 1>	0.045	208.5
ZrO₂ (mp-2858)	<1 0 0>	<1 0 1>	0.048	364.9
ZnTe (mp-2176)	<1 1 0>	<1 1 0>	0.050	159.4
YVO₄ (mp-19133)	<1 0 1>	<1 1 1>	0.051	208.5
GaSb (mp-1156)	<1 0 0>	<1 0 0>	0.051	115.0
LiGaO₂ (mp-5854)	<1 0 0>	<1 1 1>	0.052	208.5
CdS (mp-672)	<1 0 0>	<1 0 1>	0.052	234.6
MgF₂ (mp-1249)	<1 0 1>	<1 0 0>	0.056	184.1
LiF (mp-1138)	<1 1 1>	<0 0 1>	0.063	85.8
TePb (mp-19717)	<1 1 0>	<1 1 0>	0.065	119.6
CdSe (mp-2691)	<1 0 0>	<1 0 0>	0.065	115.0
GaP (mp-2490)	<1 1 1>	<0 0 1>	0.067	159.3
GaTe (mp-542812)	<0 0 1>	<1 0 0>	0.068	299.1
YAlO₃ (mp-3792)	<0 1 0>	<0 0 1>	0.068	196.0
YAlO₃ (mp-3792)	<1 1 0>	<1 0 0>	0.069	276.1
SiO₂ (mp-6930)	<1 0 1>	<1 0 1>	0.070	286.7
SiC (mp-8062)	<1 1 0>	<1 1 0>	0.072	79.7
Ge (mp-32)	<1 1 1>	<0 0 1>	0.076	232.8
Al (mp-134)	<1 1 1>	<0 0 1>	0.077	85.8
LaF₃ (mp-905)	<0 0 1>	<1 0 1>	0.078	182.5
TeO₂ (mp-2125)	<0 0 1>	<0 0 1>	0.080	257.3
TiO₂ (mp-2657)	<1 1 0>	<1 1 0>	0.081	39.9

Up to 50 entries displayed.

^†minimal coincident interface area.

Elasticity

Reference for tensor and properties:

Visualize with ELATE

Stiffness Tensor Cij (GPa)
115	34	3	0	0	0
34	115	3	-0	0	0
3	3	1	-0	0	0
0	-0	-0	1	0	0
0	0	0	0	1	0
0	0	0	0	0	40

Compliance Tensor Sij (10^-12Pa^-1)
9.9	-2.5	-16.9	-5.3	0	0
-2.5	9.9	-16.9	5.3	0	0
-16.9	-16.9	813.8	0	0	0
-5.3	5.3	0	1260.6	0	0
0	0	0	0	1260.6	-10.6
0	0	0	0	-10.6	24.9

Shear Modulus G_V 21 GPa	Bulk Modulus K_V 35 GPa
Shear Modulus G_R 1 GPa	Bulk Modulus K_R 1 GPa
Shear Modulus G_VRH 11 GPa	Bulk Modulus K_VRH 18 GPa
Elastic Anisotropy 98.54	Poisson's Ratio 0.24

Dielectric Properties

Reference for tensor and properties: Methodology

Dielectric Tensor ε_ij^∞ (electronic contribution)
19.01	0.00	-0.00
0.00	19.01	0.00
0.00	0.00	7.83

Dielectric Tensor ε_ij (total)
20.08	0.00	-0.00
0.00	20.08	0.00
0.00	0.00	7.83

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

15.28

Polycrystalline dielectric constant ε_poly
(total)

16.00

Refractive Index n

3.91

Potentially ferroelectric?

False

Similar Structures

Explanation of dissimilarity measure: Documentation.

material	dissimilarity	E_hull	# of elements
CaNiWO₆ (mvc-14986)	0.5258	0.293	4
LiSmAlF₆ (mp-8315)	0.5710	0.248	4
NaLa₆OsI₁₂ (mp-569905)	0.5844	0.000	4
SrLiNiF₆ (mp-559663)	0.5808	0.000	4
SrLiAlF₆ (mp-6591)	0.6044	0.000	4
CoS₂ (mvc-11244)	0.1355	0.098	2
VCl₂ (mp-22877)	0.1322	0.000	2
NiS₂ (mvc-1)	0.1336	0.027	2
CoO₂ (mp-714976)	0.1170	0.027	2
FeO₂ (mp-632573)	0.1396	0.381	2
Co₃NiO₈ (mp-765866)	0.0974	0.071	3
Co₃NiO₈ (mp-765936)	0.1439	0.083	3
Mn₇CrO₁₆ (mp-769632)	0.1478	0.053	3
Mn₃CuO₈ (mp-771796)	0.1474	0.073	3
Mn₃NiO₈ (mp-773296)	0.1483	0.073	3

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: Se Pt	Final Energy/Atom -4.7371 eV
Corrected Energy -14.2112 eV How do we arrive at this value? -14.2112 eV = -14.2112 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	0.67 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	0.92 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	0.94 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	1.18 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	0.26 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} }

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ICSD IDs

41389
649589
649593
649594
603677
41374

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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)

material

PtSe2

ID:

mp-1115

DOI:

10.17188/1187595

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 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

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

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

PtSe₂

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

Dielectric Tensor ε_ij^∞ (electronic contribution)

Dielectric Tensor ε_ij (total)

Polycrystalline dielectric constant ε_poly^∞
(electronic contribution)

Polycrystalline dielectric constant ε_poly
(total)