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 / Atom0.087 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density11.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToPb + Ni |
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 ClassificationTI*
|
SubclassificationSEBR†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.001 | 314.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 283.9 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.008 | 59.8 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.009 | 150.9 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.014 | 186.7 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.019 | 104.6 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.021 | 224.1 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 0.022 | 209.2 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 0.024 | 236.1 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.025 | 298.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.027 | 104.6 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 0.027 | 186.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.029 | 59.8 |
ZrO2 (mp-2858) | <0 1 0> | <0 0 1> | 0.030 | 224.1 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 1> | 0.040 | 157.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 0.043 | 78.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.044 | 258.7 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.047 | 239.1 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.049 | 313.8 |
CdTe (mp-406) | <1 0 0> | <1 0 1> | 0.050 | 131.1 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.051 | 183.6 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.054 | 104.6 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 0.055 | 112.0 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.055 | 160.9 |
Au (mp-81) | <1 0 0> | <1 0 1> | 0.058 | 52.5 |
InSb (mp-20012) | <1 0 0> | <1 0 1> | 0.058 | 131.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 1> | 0.059 | 160.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.060 | 224.1 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.062 | 215.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.070 | 150.9 |
MgF2 (mp-1249) | <0 0 1> | <1 0 1> | 0.071 | 131.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.071 | 194.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.073 | 194.0 |
MgF2 (mp-1249) | <1 1 1> | <1 0 1> | 0.075 | 209.8 |
LiTaO3 (mp-3666) | <1 0 1> | <1 0 0> | 0.075 | 150.9 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.079 | 224.1 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 0.083 | 298.8 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 0.085 | 321.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.085 | 43.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.087 | 194.2 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.090 | 150.9 |
Ge(Bi3O5)4 (mp-23352) | <1 1 0> | <1 1 0> | 0.091 | 149.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 0.092 | 186.7 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.093 | 224.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 0.093 | 280.2 |
Fe2O3 (mp-24972) | <1 0 0> | <1 0 0> | 0.093 | 215.6 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.094 | 86.2 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.094 | 194.0 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 0.094 | 321.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 0.095 | 64.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
123 | 66 | 64 | 0 | 0 | 0 |
66 | 123 | 64 | 0 | 0 | 0 |
64 | 64 | 146 | 0 | 0 | 0 |
0 | 0 | 0 | 49 | 0 | 0 |
0 | 0 | 0 | 0 | 49 | 0 |
0 | 0 | 0 | 0 | 0 | 29 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.5 | -5 | -3.3 | 0 | 0 | 0 |
-5 | 12.5 | -3.3 | 0 | 0 | 0 |
-3.3 | -3.3 | 9.7 | 0 | 0 | 0 |
0 | 0 | 0 | 20.5 | 0 | 0 |
0 | 0 | 0 | 0 | 20.5 | 0 |
0 | 0 | 0 | 0 | 0 | 34.9 |
Shear Modulus GV38 GPa |
Bulk Modulus KV87 GPa |
Shear Modulus GR36 GPa |
Bulk Modulus KR86 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH86 GPa |
Elastic Anisotropy0.30 |
Poisson's Ratio0.31 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5069 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.6131 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.2341 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.3918 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.3700 | 0.002 | 3 |
FeSn (mp-20512) | 0.0053 | 0.311 | 2 |
BRh (mp-567164) | 0.0226 | 0.000 | 2 |
BiPt (mp-1066078) | 0.0466 | 0.000 | 2 |
FeTe (mp-10761) | 0.0371 | 0.332 | 2 |
FeSb (mp-2619) | 0.0028 | 0.107 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv Pb_d |
Final Energy/Atom-4.6590 eV |
Corrected Energy-18.6359 eV
-18.6359 eV = -18.6359 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)