material

PtS
ID:

mp-288
DOI:

10.17188/1202853

Tags: Platinum sulfide Cooperite

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
NM
Formation Energy / Atom
-0.659 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
9.87 g/cm3

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

Decomposes To
Stable
Band Gap
0.471 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

Electronic Structure

Topological data for ICSD ID 31131 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • 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]
LaAlO3 (mp-2920) <1 0 0> <1 1 0> 0.007 214.2
BN (mp-984) <0 0 1> <0 0 1> 0.009 87.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.010 62.5
Ge (mp-32) <1 1 1> <1 0 0> 0.010 173.1
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.013 324.6
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.020 112.4
Mg (mp-153) <1 1 1> <1 0 0> 0.020 151.5
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.023 151.5
CdTe (mp-406) <1 1 1> <1 0 0> 0.027 151.5
Ni (mp-23) <1 1 1> <1 1 0> 0.030 214.2
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.039 62.5
InSb (mp-20012) <1 1 1> <1 0 0> 0.043 151.5
KCl (mp-23193) <1 0 0> <0 0 1> 0.043 162.4
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.044 165.3
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.049 199.8
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.050 199.8
C (mp-48) <1 1 1> <1 1 0> 0.053 306.0
SrTiO3 (mp-4651) <1 0 0> <1 1 0> 0.053 306.0
AlN (mp-661) <0 0 1> <1 0 0> 0.058 151.5
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.058 281.3
GaAs (mp-2534) <1 1 1> <1 0 0> 0.060 173.1
WS2 (mp-224) <1 0 0> <0 0 1> 0.070 224.8
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.071 108.2
SiC (mp-7631) <1 0 1> <1 0 0> 0.073 238.0
Ga2O3 (mp-886) <1 0 1> <1 1 0> 0.076 91.8
BN (mp-984) <1 0 1> <0 0 1> 0.083 162.4
BaTiO3 (mp-5986) <1 1 1> <0 0 1> 0.086 199.8
Al (mp-134) <1 1 1> <0 0 1> 0.087 199.8
CsI (mp-614603) <1 0 0> <0 0 1> 0.089 62.5
GaN (mp-804) <1 0 0> <1 1 0> 0.090 183.6
TiO2 (mp-2657) <1 1 1> <1 1 1> 0.094 231.4
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.094 108.2
KP(HO2)2 (mp-23959) <0 0 1> <0 0 1> 0.096 74.9
Ge3(BiO3)4 (mp-23560) <1 0 0> <0 0 1> 0.098 112.4
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.099 306.0
GaN (mp-804) <1 1 1> <1 0 0> 0.101 151.5
LiF (mp-1138) <1 1 1> <0 0 1> 0.111 199.8
ZnSe (mp-1190) <1 1 1> <1 0 0> 0.112 173.1
DyScO3 (mp-31120) <0 1 0> <1 1 0> 0.112 306.0
MgF2 (mp-1249) <1 0 1> <1 1 0> 0.112 183.6
CdWO4 (mp-19387) <0 1 0> <1 1 0> 0.117 183.6
Te2W (mp-22693) <0 1 0> <1 0 0> 0.119 108.2
Ag (mp-124) <1 1 1> <0 0 1> 0.121 149.9
TePb (mp-19717) <1 1 0> <1 0 0> 0.128 302.9
SiC (mp-11714) <1 0 1> <0 0 1> 0.129 262.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.144 306.0
InAs (mp-20305) <1 1 0> <1 0 0> 0.147 108.2
Au (mp-81) <1 1 1> <0 0 1> 0.150 149.9
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.150 62.5
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.153 108.2
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
214 72 151 0 0 0
72 214 151 0 0 0
151 151 344 0 0 0
0 0 0 26 0 0
0 0 0 0 26 0
0 0 0 0 0 13
Compliance Tensor Sij (10-12Pa-1)
6.8 -0.3 -2.9 0 0 0
-0.3 6.8 -2.9 0 0 0
-2.9 -2.9 5.4 0 0 0
0 0 0 39.1 0 0
0 0 0 0 39.1 0
0 0 0 0 0 75.6
Shear Modulus GV
39 GPa
Bulk Modulus KV
169 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
156 GPa
Elastic Anisotropy
2.55
Poisson's Ratio
0.40

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
12.39 0.00 0.00
0.00 12.39 0.00
0.00 0.00 18.61
Dielectric Tensor εij (total)
14.08 0.00 0.00
0.00 14.08 0.00
0.00 0.00 18.83
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
14.46
Polycrystalline dielectric constant εpoly
(total)
15.66
Refractive Index n
3.80
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
CuPtO2 (mp-997098) 0.1281 0.005 3
CuPdO2 (mp-997012) 0.1745 0.000 3
CuPdO2 (mp-996971) 0.1858 0.018 3
LiAuO2 (mp-996959) 0.1407 0.000 3
CuPtO2 (mp-996954) 0.1815 0.024 3
Cu2SiNiS4 (mp-1078922) 0.3955 0.285 4
PtO (mp-7947) 0.1126 0.139 2
CrO (mp-780820) 0.1367 0.005 2
FeO (mp-776678) 0.1256 0.087 2
PdO (mp-1336) 0.0775 0.000 2
CuO (mp-1692) 0.0775 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: 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: Pt S
Final Energy/Atom
-5.5109 eV
Corrected Energy
-23.0497 eV
Uncorrected energy = -22.0437 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -23.0497 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 31131
  • 654379
  • 649541
  • 649537
Submitted by
User remarks:
  • Platinum sulfide
  • Cooperite

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)