material

TePt

ID:

mp-11693

DOI:

10.17188/1188285


Tags: Platinum(II) telluride Platinum telluride (1/1)

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
-0.347 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
11.16 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
R3m [166]
Hall
-R 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]
C (mp-66) <1 1 1> <0 0 1> 0.000 265.6
LaF3 (mp-905) <0 0 1> <0 0 1> 0.000 181.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 265.6
TePb (mp-19717) <1 1 1> <0 0 1> 0.001 223.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.002 167.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.002 167.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.003 125.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.004 265.6
NaCl (mp-22862) <1 1 1> <0 0 1> 0.007 55.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.008 265.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.013 181.8
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.020 363.5
Mg (mp-153) <0 0 1> <0 0 1> 0.022 167.8
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.025 125.8
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.027 111.9
CdSe (mp-2691) <1 1 1> <0 0 1> 0.029 265.6
Ni (mp-23) <1 0 0> <0 0 1> 0.046 97.9
GaSb (mp-1156) <1 1 1> <0 0 1> 0.049 265.6
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.058 248.3
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.060 83.9
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.060 125.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.061 125.8
BN (mp-984) <1 0 0> <0 0 1> 0.062 251.7
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.064 181.8
BN (mp-984) <0 0 1> <0 0 1> 0.065 167.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.069 335.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.073 181.8
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.076 223.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.082 265.6
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.082 165.5
CdS (mp-672) <0 0 1> <0 0 1> 0.089 181.8
Ni (mp-23) <1 1 0> <0 0 1> 0.097 69.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.102 165.5
Al (mp-134) <1 0 0> <1 0 0> 0.104 82.8
BN (mp-984) <1 1 1> <1 0 1> 0.104 167.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.116 165.5
AlN (mp-661) <1 0 0> <0 0 1> 0.122 139.8
GaN (mp-804) <1 0 0> <0 0 1> 0.123 349.5
MgO (mp-1265) <1 0 0> <0 0 1> 0.125 293.6
GaN (mp-804) <1 1 0> <0 0 1> 0.129 293.6
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.131 265.6
InP (mp-20351) <1 1 1> <0 0 1> 0.134 181.8
GaN (mp-804) <0 0 1> <0 0 1> 0.136 167.8
WSe2 (mp-1821) <1 1 1> <0 0 1> 0.147 265.6
Ge (mp-32) <1 0 0> <1 0 0> 0.152 165.5
Mg (mp-153) <1 1 0> <0 0 1> 0.153 293.6
Al2O3 (mp-1143) <1 0 1> <0 0 1> 0.154 335.6
NaCl (mp-22862) <1 0 0> <1 0 0> 0.155 165.5
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.164 223.7
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.164 321.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
115 58 27 7 0 0
58 115 27 -7 0 0
27 27 43 0 0 0
7 -7 0 17 0 0
0 0 0 0 17 7
0 0 0 0 7 29
Compliance Tensor Sij (10-12Pa-1)
13.4 -6.2 -4.6 -8.5 0 0
-6.2 13.4 -4.6 8.5 0 0
-4.6 -4.6 28.9 0 0 0
-8.5 8.5 0 66.4 0 0
0 0 0 0 66.4 -17
0 0 0 0 -17 39.3
Shear Modulus GV
23 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
21 GPa
Bulk Modulus KVRH
48 GPa
Elastic Anisotropy
1.59
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Te Pt
Final Energy/Atom
-4.9451 eV
Corrected Energy
-19.7806 eV
-19.7806 eV = -19.7806 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41370
  • 41383

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)