material

Te2Pt

ID:

mp-399

DOI:

10.17188/1207707


Tags: Platinum telluride (1/2) Platinum(IV) telluride Moncheite

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
-0.401 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
9.65 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
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]
SiC (mp-11714) <0 0 1> <0 0 1> 0.000 58.0
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.001 101.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.001 58.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.001 196.9
SiC (mp-11714) <1 1 1> <1 0 0> 0.006 109.4
GaN (mp-804) <1 0 1> <1 0 1> 0.009 210.0
PbS (mp-21276) <1 0 0> <1 1 1> 0.009 324.5
KP(HO2)2 (mp-23959) <0 0 1> <1 1 0> 0.013 75.8
ZnO (mp-2133) <1 1 0> <1 1 1> 0.016 121.7
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.016 275.6
Te2Mo (mp-602) <1 0 0> <0 0 1> 0.020 217.5
GdScO3 (mp-5690) <1 1 1> <1 0 1> 0.024 288.7
ZnO (mp-2133) <1 0 0> <1 0 0> 0.026 87.5
KP(HO2)2 (mp-23959) <0 1 0> <1 1 0> 0.029 75.8
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.032 131.2
LiGaO2 (mp-5854) <0 1 0> <1 0 1> 0.035 131.2
PbS (mp-21276) <1 1 1> <0 0 1> 0.036 188.5
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.043 275.6
CdWO4 (mp-19387) <0 0 1> <1 0 1> 0.044 183.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.051 304.6
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.053 43.5
Ge (mp-32) <1 1 1> <0 0 1> 0.055 58.0
ZrO2 (mp-2858) <1 0 -1> <1 0 0> 0.058 109.4
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.058 304.6
MgO (mp-1265) <1 1 0> <1 1 1> 0.062 284.0
Al2O3 (mp-1143) <1 0 0> <1 0 1> 0.063 314.9
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.074 151.5
C (mp-48) <1 0 1> <1 0 0> 0.075 196.9
C (mp-66) <1 0 0> <0 0 1> 0.078 101.5
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.084 284.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.086 304.6
ZrO2 (mp-2858) <1 0 1> <1 0 0> 0.090 43.7
TeO2 (mp-2125) <1 0 0> <1 1 1> 0.092 284.0
Mg (mp-153) <1 0 1> <1 0 1> 0.103 210.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.103 65.6
YVO4 (mp-19133) <1 0 0> <1 0 1> 0.104 183.7
SiC (mp-11714) <1 1 0> <1 0 0> 0.105 109.4
WS2 (mp-224) <1 0 0> <1 0 1> 0.110 183.7
GaAs (mp-2534) <1 1 1> <0 0 1> 0.127 58.0
TbScO3 (mp-31119) <1 1 1> <1 0 1> 0.129 288.7
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.130 43.7
AlN (mp-661) <1 0 1> <1 0 0> 0.134 196.9
C (mp-48) <0 0 1> <0 0 1> 0.138 101.5
Cu (mp-30) <1 1 1> <0 0 1> 0.142 275.6
Mg (mp-153) <1 1 0> <1 0 0> 0.148 87.5
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.150 109.4
SiC (mp-8062) <1 1 0> <0 0 1> 0.162 217.5
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.163 262.5
C (mp-66) <1 1 0> <0 0 1> 0.165 72.5
Al (mp-134) <1 0 0> <1 0 0> 0.167 65.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
143 49 29 -12 -0 0
49 143 29 12 0 0
29 29 41 0 0 0
-12 12 0 21 0 0
-0 0 0 0 21 -12
0 0 0 0 -12 47
Compliance Tensor Sij (10-12Pa-1)
9.5 -3 -4.6 7.2 0 0
-3 9.5 -4.6 -7.2 0 0
-4.6 -4.6 30.9 0 0 0
7.2 -7.2 0 55.8 0 0
0 0 0 0 55.8 14.4
0 0 0 0 14.4 25
Shear Modulus GV
33 GPa
Bulk Modulus KV
60 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
39 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
2.67
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Te Pt
Final Energy/Atom
-4.5143 eV
Corrected Energy
-13.5429 eV
-13.5429 eV = -13.5429 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41385
  • 603741
  • 649747
  • 105813
  • 649753
  • 41373

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)