material

PtSe2

ID:

mp-1115

DOI:

10.17188/1187595

Warnings: [?]
  1. Large change in c lattice parameter during relaxation.
  2. Large change in volume during relaxation.

Tags: Platinum(IV) selenide Sudovikovite

Material Details

Final Magnetic Moment
0.000 μB

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 ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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:
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 GV
21 GPa
Bulk Modulus KV
35 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
11 GPa
Bulk Modulus KVRH
18 GPa
Elastic Anisotropy
98.54
Poisson's Ratio
0.24

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
19.01 0.00 -0.00
0.00 19.01 0.00
0.00 0.00 7.83
Dielectric Tensor εij (total)
20.08 0.00 -0.00
0.00 20.08 0.00
0.00 0.00 7.83
Polycrystalline dielectric constant εpoly
(electronic contribution)
15.28
Polycrystalline dielectric constant εpoly
(total)
16.00
Refractive Index n
3.91
Potentially ferroelectric?
False

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
-14.2112 eV = -14.2112 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations

User Data

dtu

Authors:
name conditions value ref
band gap
type
indirect
method
Kohn-Sham
functional
GLLB-SC
0.67 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
0.92 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
0.94 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
1.18 eV
derivative discontinuity
functional
GLLB-SC
0.26 eV

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ICSD IDs
  • 41389
  • 649589
  • 649593
  • 649594
  • 603677
  • 41374

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)