material

Te2Pd

ID:

mp-782

DOI:

10.17188/1307608


Tags: Palladium telluride (1/2) Palladium(IV) telluride Palladium telluride (1/2) - 2H Merenskyite

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
-0.339 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
7.91 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]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.007 44.0
Ni (mp-23) <1 1 1> <0 0 1> 0.018 190.8
GaN (mp-804) <1 0 1> <1 0 0> 0.021 191.6
CdSe (mp-2691) <1 0 0> <0 0 1> 0.027 308.2
Fe2O3 (mp-24972) <0 0 1> <1 1 0> 0.027 184.3
GaSb (mp-1156) <1 0 0> <0 0 1> 0.034 308.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.034 234.8
C (mp-66) <1 0 0> <0 0 1> 0.039 102.7
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.045 191.6
MgO (mp-1265) <1 0 0> <1 0 0> 0.047 234.1
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.048 276.7
PbSe (mp-2201) <1 0 0> <0 0 1> 0.050 308.2
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.051 308.2
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.054 149.0
WS2 (mp-224) <1 1 1> <0 0 1> 0.054 234.8
LiAlO2 (mp-3427) <1 0 1> <1 0 0> 0.054 42.6
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.056 191.6
Au (mp-81) <1 1 1> <1 0 0> 0.057 212.8
InAs (mp-20305) <1 0 0> <0 0 1> 0.060 308.2
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.063 155.1
TePb (mp-19717) <1 0 0> <1 0 1> 0.066 129.3
SiC (mp-7631) <0 0 1> <0 0 1> 0.066 58.7
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.068 191.6
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.068 110.6
ZnO (mp-2133) <0 0 1> <0 0 1> 0.068 176.1
AlN (mp-661) <0 0 1> <0 0 1> 0.069 58.7
LiNbO3 (mp-3731) <1 0 0> <1 1 0> 0.069 73.7
BN (mp-984) <0 0 1> <0 0 1> 0.072 102.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.073 255.4
SiC (mp-11714) <0 0 1> <0 0 1> 0.074 58.7
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.079 190.8
BN (mp-984) <1 0 1> <1 1 0> 0.082 258.1
Ag (mp-124) <1 0 0> <1 0 1> 0.084 51.7
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.084 129.3
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.084 255.4
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.089 336.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.089 102.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.091 220.1
AlN (mp-661) <1 0 1> <0 0 1> 0.091 249.5
Mg (mp-153) <1 0 1> <1 0 0> 0.093 191.6
Ge (mp-32) <1 1 0> <0 0 1> 0.094 234.8
Ag (mp-124) <1 1 1> <1 0 0> 0.098 212.8
GaAs (mp-2534) <1 1 0> <0 0 1> 0.103 234.8
SiC (mp-8062) <1 0 0> <1 0 0> 0.103 212.8
LiF (mp-1138) <1 1 0> <0 0 1> 0.106 117.4
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.107 264.1
PbSe (mp-2201) <1 1 0> <0 0 1> 0.110 220.1
GaTe (mp-542812) <0 0 1> <1 0 0> 0.113 149.0
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.114 276.7
Ag (mp-124) <1 1 0> <1 1 0> 0.115 73.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
103 43 35 -6 -0 0
43 103 35 6 0 0
35 35 62 0 -0 0
-6 6 0 17 0 0
-0 0 -0 0 17 -6
0 0 0 0 -6 30
Compliance Tensor Sij (10-12Pa-1)
13.6 -4.3 -5.1 6 0 0
-4.3 13.6 -5.1 -6 0 0
-5.1 -5.1 21.7 0 0 0
6 -6 0 62.1 0 0
0 0 0 0 62.1 11.9
0 0 0 0 11.9 35.9
Shear Modulus GV
23 GPa
Bulk Modulus KV
55 GPa
Shear Modulus GR
20 GPa
Bulk Modulus KR
51 GPa
Shear Modulus GVRH
22 GPa
Bulk Modulus KVRH
53 GPa
Elastic Anisotropy
0.76
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Pd Te
Final Energy/Atom
-4.1579 eV
Corrected Energy
-12.4736 eV
-12.4736 eV = -12.4736 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 648995
  • 41387
  • 649013
  • 649016
  • 83642
  • 42555
  • 42554

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)