material

PtS2

ID:

mp-762

DOI:

10.17188/1292393

Warnings: [?]
  1. Volume change > 20.0%

Tags: Platinum sulfide (1/2) Platinum(IV) sulfide

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
-0.797 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
6.20 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.543 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Au (mp-81) <1 1 1> <0 0 1> 0.000 210.9
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.000 210.9
SiC (mp-8062) <1 0 0> <1 1 0> 0.003 38.8
SiC (mp-8062) <1 1 0> <1 1 1> 0.003 80.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.003 33.3
MgF2 (mp-1249) <1 0 0> <1 1 0> 0.003 116.3
TePb (mp-19717) <1 1 0> <1 1 1> 0.004 121.0
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.004 210.9
CdSe (mp-2691) <1 0 0> <1 1 0> 0.004 38.8
CsI (mp-614603) <1 0 0> <1 1 0> 0.004 310.1
TePb (mp-19717) <1 0 0> <1 1 0> 0.005 348.8
C (mp-48) <0 0 1> <0 0 1> 0.005 99.9
BN (mp-984) <1 1 0> <1 1 0> 0.005 271.3
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.005 174.9
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.006 282.2
SiC (mp-7631) <0 0 1> <0 0 1> 0.008 33.3
GaSb (mp-1156) <1 0 0> <1 1 0> 0.009 38.8
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.009 38.8
SiC (mp-7631) <1 0 0> <0 0 1> 0.009 188.7
GaP (mp-2490) <1 1 1> <0 0 1> 0.010 210.9
KP(HO2)2 (mp-23959) <1 1 0> <1 0 0> 0.010 134.3
SiC (mp-11714) <0 0 1> <0 0 1> 0.011 33.3
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.011 40.3
InAs (mp-20305) <1 0 0> <1 1 0> 0.013 38.8
Ag (mp-124) <1 1 1> <0 0 1> 0.015 210.9
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.015 155.0
PbSe (mp-2201) <1 0 0> <1 1 0> 0.018 38.8
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.019 310.1
C (mp-48) <1 1 1> <1 1 0> 0.019 271.3
MoSe2 (mp-1634) <1 0 0> <1 1 1> 0.019 201.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.021 201.4
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.024 174.9
Al (mp-134) <1 1 0> <1 0 1> 0.026 274.8
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.028 134.3
BN (mp-984) <1 1 1> <1 1 0> 0.028 271.3
C (mp-48) <1 1 0> <1 1 0> 0.030 271.3
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.034 199.8
SiC (mp-11714) <1 0 1> <1 0 1> 0.034 224.8
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.034 155.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.038 210.9
Te2Mo (mp-602) <1 1 1> <1 1 0> 0.039 193.8
Ag (mp-124) <1 0 0> <1 1 0> 0.042 155.0
TiO2 (mp-2657) <0 0 1> <1 1 0> 0.042 193.8
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.043 156.6
Al2O3 (mp-1143) <1 0 1> <1 0 1> 0.043 199.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.043 111.9
Te2Mo (mp-602) <1 1 0> <1 1 0> 0.043 193.8
C (mp-48) <1 0 1> <1 0 1> 0.046 174.9
ZnO (mp-2133) <1 1 1> <0 0 1> 0.047 188.7
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.048 223.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
139 36 2 0 0 0
36 139 2 -0 -0 0
2 2 2 0 0 0
0 -0 0 1 0 -0
0 -0 0 0 1 0
0 0 0 -0 0 51
Compliance Tensor Sij (10-12Pa-1)
7.8 -2 -4.3 -6 0 0
-2 7.8 -4.3 6 0 0
-4.3 -4.3 453.6 0 0 0
-6 6 0 1288.7 0 0
0 0 0 0 1288.7 -12.1
0 0 0 0 -12.1 19.6
Shear Modulus GV
27 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
14 GPa
Bulk Modulus KVRH
21 GPa
Elastic Anisotropy
97.95
Poisson's Ratio
0.23

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
13.24 0.00 -0.00
0.00 13.24 -0.00
0.00 -0.00 3.95
Dielectric Tensor εij (total)
14.37 0.00 -0.00
-0.00 14.37 -0.00
0.00 -0.00 3.95
Polycrystalline dielectric constant εpoly
(electronic contribution)
10.14
Polycrystalline dielectric constant εpoly
(total)
10.90
Refractive Index n
3.18
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: S Pt
Final Energy/Atom
-5.1251 eV
Corrected Energy
-16.7022 eV
-16.7022 eV = -15.3752 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

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
1.55 eV
band gap
type
direct
method
Kohn-Sham
functional
GLLB-SC
1.67 eV
band gap
type
indirect
method
quasiparticle
functional
GLLB-SC
2.16 eV
band gap
type
direct
method
quasiparticle
functional
GLLB-SC
2.28 eV
derivative discontinuity
functional
GLLB-SC
0.61 eV

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ICSD IDs
  • 649542
  • 41388
  • 603737
  • 659963
  • 649534
  • 41375

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)