material

Te4Pt3

ID:

mp-8628

DOI:

10.17188/1309629


Tags: Platinum telluride (3/4)

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
-0.381 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
10.57 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Ag (mp-124) <1 1 1> <0 0 1> 0.000 269.8
GaN (mp-804) <0 0 1> <0 0 1> 0.001 170.4
InP (mp-20351) <1 1 1> <0 0 1> 0.001 184.6
SiC (mp-8062) <1 1 1> <0 0 1> 0.006 99.4
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 0.006 227.2
CdS (mp-672) <0 0 1> <0 0 1> 0.010 184.6
PbSe (mp-2201) <1 1 1> <0 0 1> 0.012 269.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.016 184.6
CdTe (mp-406) <1 1 1> <0 0 1> 0.019 227.2
BN (mp-984) <0 0 1> <0 0 1> 0.020 170.4
ZnSe (mp-1190) <1 1 1> <0 0 1> 0.023 56.8
InSb (mp-20012) <1 1 1> <0 0 1> 0.030 227.2
GaSb (mp-1156) <1 1 1> <0 0 1> 0.032 269.8
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.033 113.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.034 227.2
Cu (mp-30) <1 1 1> <0 0 1> 0.043 269.8
C (mp-48) <0 0 1> <0 0 1> 0.045 99.4
GaAs (mp-2534) <1 1 1> <0 0 1> 0.051 56.8
Al (mp-134) <1 0 0> <0 0 1> 0.053 113.6
CdSe (mp-2691) <1 1 1> <0 0 1> 0.053 269.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.084 184.6
AlN (mp-661) <1 0 0> <0 0 1> 0.086 142.0
MgF2 (mp-1249) <1 1 0> <0 0 1> 0.093 326.5
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.093 184.6
TiO2 (mp-390) <1 1 1> <0 0 1> 0.094 326.5
Ni (mp-23) <1 0 0> <0 0 1> 0.094 99.4
NaCl (mp-22862) <1 1 1> <0 0 1> 0.103 56.8
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.118 354.9
Ge (mp-32) <1 1 1> <0 0 1> 0.120 56.8
Fe3O4 (mp-19306) <1 1 1> <0 0 1> 0.120 127.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.121 85.2
SiC (mp-11714) <1 1 1> <0 0 1> 0.123 326.5
MgAl2O4 (mp-3536) <1 1 0> <0 0 1> 0.127 283.9
TePb (mp-19717) <1 1 1> <0 0 1> 0.136 227.2
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.139 269.8
LaF3 (mp-905) <0 0 1> <0 0 1> 0.149 184.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.150 113.6
PbS (mp-21276) <1 1 1> <0 0 1> 0.153 184.6
SiC (mp-11714) <1 0 1> <0 0 1> 0.161 227.2
BN (mp-984) <1 1 0> <0 0 1> 0.168 269.8
C (mp-66) <1 1 1> <0 0 1> 0.172 269.8
KP(HO2)2 (mp-23959) <0 1 0> <0 0 1> 0.178 227.2
NaCl (mp-22862) <1 1 0> <0 0 1> 0.179 227.2
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.182 255.6
CdS (mp-672) <1 0 1> <0 0 1> 0.194 227.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.197 269.8
WS2 (mp-224) <0 0 1> <0 0 1> 0.201 170.4
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.202 170.4
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.204 269.8
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.221 269.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
133 54 27 11 0 0
54 133 27 -11 0 -0
27 27 44 0 0 -0
11 -11 0 22 -0 0
0 -0 0 -0 22 11
0 -0 -0 0 11 39
Compliance Tensor Sij (10-12Pa-1)
10.6 -4.1 -3.9 -7.4 0 0
-4.1 10.6 -3.9 7.4 0 0
-3.9 -3.9 27.6 0 0 0
-7.4 7.4 0 53.5 0 0
0 0 0 0 53.5 -14.7
0 0 0 0 -14.7 29.4
Shear Modulus GV
30 GPa
Bulk Modulus KV
58 GPa
Shear Modulus GR
23 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
27 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
1.98
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
72
U Values
--
Pseudopotentials
VASP PAW: Te Pt
Final Energy/Atom
-4.7714 eV
Corrected Energy
-33.4000 eV
-33.4000 eV = -33.4000 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 41372

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)