material

PtS

ID:

mp-558811

DOI:

10.17188/1270509

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

Tags: Platinum 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
Non-magnetic
Formation Energy / Atom
-0.746 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
9.88 g/cm3

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

Decomposes To
PtS
Band Gap
0.541 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
P42/mmc [131]
Hall
-P 4c 2
Point Group
4/mmm
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
Ge (mp-32) <1 1 1> <1 0 0> 0.006 173.0
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.006 214.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 62.4
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.009 324.3
BN (mp-984) <0 0 1> <0 0 1> 0.010 87.3
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.014 112.3
Mg (mp-153) <1 1 1> <1 0 0> 0.019 151.3
Ni (mp-23) <1 1 1> <1 1 0> 0.025 214.0
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.029 62.4
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.030 151.3
CdTe (mp-406) <1 1 1> <1 0 0> 0.035 151.3
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.038 165.1
C (mp-48) <1 1 1> <1 1 0> 0.042 305.8
GaAs (mp-2534) <1 1 1> <1 0 0> 0.048 173.0
KCl (mp-23193) <1 0 0> <0 0 1> 0.052 162.2
InSb (mp-20012) <1 1 1> <1 0 0> 0.053 151.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.053 281.1
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.062 305.8
AlN (mp-661) <0 0 1> <1 0 0> 0.070 151.3
BN (mp-984) <1 0 1> <0 0 1> 0.071 162.2
Al (mp-134) <1 1 1> <0 0 1> 0.071 199.7
CsI (mp-614603) <1 0 0> <0 0 1> 0.072 62.4
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.079 108.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.080 224.6
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.086 91.7
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.094 173.0
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.095 199.7
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.099 231.2
GaN (mp-804) <1 0 0> <1 1 0> 0.103 183.5
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.103 305.8
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.108 108.1
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.109 74.9
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.110 305.8
SiC (mp-11714) <1 0 1> <0 0 1> 0.111 262.0
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.111 112.3
GaN (mp-804) <1 1 1> <1 0 0> 0.114 151.3
Te2W (mp-22693) <0 1 0> <1 0 0> 0.116 108.1
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.116 183.5
Ag (mp-124) <1 1 1> <0 0 1> 0.122 149.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.124 199.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.136 199.7
Ni (mp-23) <1 0 0> <0 0 1> 0.137 12.5
TePb (mp-19717) <1 1 0> <1 0 0> 0.139 302.7
InAs (mp-20305) <1 1 0> <1 0 0> 0.144 108.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.147 305.8
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.149 237.8
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.152 108.1
Au (mp-81) <1 1 1> <0 0 1> 0.156 149.7
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.159 336.3
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.162 224.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
188 54 116 0 0 0
54 188 116 0 0 0
116 116 285 0 0 0
0 0 0 29 0 0
0 0 0 0 29 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
7.1 -0.3 -2.8 0 0 0
-0.3 7.1 -2.8 0 0 0
-2.8 -2.8 5.8 0 0 0
0 0 0 33.9 0 0
0 0 0 0 33.9 0
0 0 0 0 0 74.2
Shear Modulus GV
40 GPa
Bulk Modulus KV
137 GPa
Shear Modulus GR
28 GPa
Bulk Modulus KR
121 GPa
Shear Modulus GVRH
34 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
2.11
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
30
U Values
--
Pseudopotentials
VASP PAW: Pt S
Final Energy/Atom
-5.5055 eV
Corrected Energy
-23.3489 eV
-23.3489 eV = -22.0220 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 649541
User remarks:
  • DEPRECATED
  • SEVERE BUG IN ICSD CONVERSION

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)