material

TePd
ID:

mp-564
DOI:

10.17188/1272402

Tags: Kotulskite Palladium telluride (1/1) - HT Palladium telluride

Material Details

Final Magnetic Moment
0.001 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
-0.576 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
8.80 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

Electronic Structure

Topological data for ICSD ID 42552 from Topological Materials Database
Topological Classification
SM*
Subclassification
ES†
Crossing Type
Line
* Semimetal
† Enforced Semimetal with Line or Plane degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
InP (mp-20351) <1 1 1> <0 0 1> 0.000 61.5
Mg (mp-153) <0 0 1> <0 0 1> 0.000 61.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.002 107.5
SiC (mp-11714) <0 0 1> <0 0 1> 0.004 107.5
CdS (mp-672) <0 0 1> <0 0 1> 0.005 15.4
MoSe2 (mp-1634) <1 1 0> <1 0 0> 0.006 266.4
C (mp-66) <1 1 1> <0 0 1> 0.006 199.7
SiC (mp-7631) <0 0 1> <0 0 1> 0.006 107.5
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.009 167.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.010 184.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.012 199.7
CdSe (mp-2691) <1 1 1> <0 0 1> 0.014 199.7
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.014 61.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.015 61.5
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.018 199.7
CsI (mp-614603) <1 1 1> <0 0 1> 0.022 107.5
CdS (mp-672) <1 1 1> <1 1 0> 0.022 209.7
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.024 314.8
CdWO4 (mp-19387) <1 1 0> <1 0 1> 0.025 286.8
ZrO2 (mp-2858) <1 0 -1> <1 0 1> 0.027 143.4
InAs (mp-20305) <1 1 1> <0 0 1> 0.028 199.7
Ga2O3 (mp-886) <1 1 0> <0 0 1> 0.028 291.9
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.031 167.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.031 199.7
Mg (mp-153) <1 1 0> <0 0 1> 0.033 230.5
TeO2 (mp-2125) <0 1 1> <1 0 1> 0.036 229.4
SrTiO3 (mp-4651) <1 0 0> <0 0 1> 0.037 307.3
BN (mp-984) <1 1 1> <1 0 0> 0.037 169.5
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.038 291.9
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.046 138.3
GdScO3 (mp-5690) <1 0 1> <1 1 0> 0.047 167.8
TiO2 (mp-390) <1 0 0> <1 1 0> 0.051 335.6
YVO4 (mp-19133) <1 0 1> <1 1 0> 0.056 209.7
PbSe (mp-2201) <1 1 1> <0 0 1> 0.061 199.7
KCl (mp-23193) <1 1 0> <0 0 1> 0.062 230.5
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.063 258.1
MgO (mp-1265) <1 1 0> <1 0 1> 0.065 229.4
ZnO (mp-2133) <1 1 0> <1 0 0> 0.070 121.1
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.074 229.4
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.075 15.4
ZrO2 (mp-2858) <1 0 0> <0 0 1> 0.076 230.5
CdS (mp-672) <1 0 1> <0 0 1> 0.076 230.5
CdS (mp-672) <1 0 0> <1 0 0> 0.078 145.3
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.080 178.7
MoSe2 (mp-1634) <1 1 1> <1 0 0> 0.082 266.4
C (mp-48) <1 1 1> <0 0 1> 0.102 169.0
BN (mp-984) <0 0 1> <0 0 1> 0.107 138.3
Mg (mp-153) <1 0 1> <0 0 1> 0.121 261.2
GaTe (mp-542812) <1 0 -1> <1 0 1> 0.127 229.4
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.127 209.7
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
131 99 71 0 0 0
99 131 71 0 0 0
71 71 142 0 0 0
0 0 0 18 0 0
0 0 0 0 18 0
0 0 0 0 0 16
Compliance Tensor Sij (10-12Pa-1)
18.4 -12.2 -3.1 0 0 0
-12.2 18.4 -3.1 0 0 0
-3.1 -3.1 10.2 0 0 0
0 0 0 56.9 0 0
0 0 0 0 56.9 0
0 0 0 0 0 61.1
Shear Modulus GV
21 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
19 GPa
Bulk Modulus KR
98 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
98 GPa
Elastic Anisotropy
0.58
Poisson's Ratio
0.40

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr10Sb3Te7 (mp-676935) 0.4837 0.130 3
Cr2AsSe (mp-676270) 0.5093 0.304 3
Ni2SbTe (mp-676310) 0.2801 0.010 3
Co2SbTe (mp-675568) 0.0961 0.043 3
CuNiSb2 (mp-11834) 0.6216 0.002 3
CoTe (mp-788) 0.0416 0.090 2
MnSb (mp-786) 0.0163 0.000 2
MnSn (mp-999507) 0.0037 0.147 2
MnSb (mp-1064220) 0.0169 0.000 2
SbPd (mp-1769) 0.0301 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: Te Pd
Final Energy/Atom
-4.5269 eV
Corrected Energy
-18.9517 eV
Uncorrected energy = -18.1077 eV Composition-based energy adjustment (-0.422 eV/atom x 2.0 atoms) = -0.8440 eV Corrected energy = -18.9517 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 42552
  • 659960
  • 648992
  • 649009
  • 42553
Submitted by
User remarks:
  • Kotulskite
  • Palladium telluride (1/1) - HT

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)