Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.367 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 eVThe 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. |
Density8.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 eVIn 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. |
Hermann MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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%)
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 |
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 GV21 GPa |
Bulk Modulus KV98 GPa |
Shear Modulus GR19 GPa |
Bulk Modulus KR98 GPa |
Shear Modulus GVRH20 GPa |
Bulk Modulus KVRH98 GPa |
Elastic Anisotropy0.58 |
Poisson's Ratio0.40 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr10Sb3Te7 (mp-676935) | 0.4837 | 0.149 | 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 | 0.388 | 2 |
MnSn (mp-999507) | 0.0037 | 0.550 | 2 |
MnSb (mp-1064220) | 0.0169 | 0.388 | 2 |
SbPd (mp-1769) | 0.0301 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te Pd |
Final Energy/Atom-4.5269 eV |
Corrected Energy-18.1077 eV
-18.1077 eV = -18.1077 eV (uncorrected energy)
|
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)