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-0.581 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. |
Density12.45 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 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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 45.5 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 182.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 182.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.001 | 197.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.005 | 160.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.006 | 240.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 0.006 | 138.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.009 | 15.2 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.009 | 197.2 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.011 | 227.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.012 | 115.5 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 0.013 | 227.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.013 | 197.2 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 0.025 | 248.6 |
InSb (mp-20012) | <1 1 0> | <1 0 1> | 0.028 | 248.6 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 0.037 | 160.0 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 0.043 | 160.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.046 | 197.2 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.054 | 184.7 |
LaF3 (mp-905) | <1 1 1> | <1 0 0> | 0.055 | 207.8 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.055 | 106.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.055 | 69.3 |
WSe2 (mp-1821) | <1 0 1> | <1 0 1> | 0.058 | 303.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.061 | 197.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <1 0 0> | 0.069 | 254.0 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.077 | 197.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.080 | 184.7 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.080 | 184.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.080 | 318.5 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.080 | 182.0 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.085 | 230.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.092 | 92.4 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.096 | 115.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.097 | 197.2 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.099 | 69.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.100 | 15.2 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.107 | 106.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.114 | 92.4 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.114 | 60.7 |
Al2O3 (mp-1143) | <1 1 1> | <1 0 1> | 0.116 | 110.5 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.133 | 92.4 |
Al2O3 (mp-1143) | <1 1 0> | <1 0 1> | 0.141 | 110.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.141 | 92.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 0.141 | 303.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.142 | 121.3 |
ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 0.146 | 254.0 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 0.152 | 138.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.154 | 60.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.157 | 60.7 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 1> | 0.186 | 193.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
165 | 116 | 80 | 0 | 0 | 0 |
116 | 165 | 80 | 0 | 0 | 0 |
80 | 80 | 274 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 54 | 0 |
0 | 0 | 0 | 0 | 0 | 24 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12.4 | -8.1 | -1.3 | 0 | 0 | 0 |
-8.1 | 12.4 | -1.3 | 0 | 0 | 0 |
-1.3 | -1.3 | 4.4 | 0 | 0 | 0 |
0 | 0 | 0 | 18.5 | 0 | 0 |
0 | 0 | 0 | 0 | 18.5 | 0 |
0 | 0 | 0 | 0 | 0 | 41 |
Shear Modulus GV48 GPa |
Bulk Modulus KV128 GPa |
Shear Modulus GR38 GPa |
Bulk Modulus KR126 GPa |
Shear Modulus GVRH43 GPa |
Bulk Modulus KVRH127 GPa |
Elastic Anisotropy1.34 |
Poisson's Ratio0.35 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr2SbTe (mp-675700) | 0.5539 | 0.325 | 3 |
Cr2AsSe (mp-676270) | 0.5178 | 0.304 | 3 |
Ni2SbTe (mp-676310) | 0.0749 | 0.010 | 3 |
Co2SbTe (mp-675568) | 0.1299 | 0.043 | 3 |
CuNiSb2 (mp-11834) | 0.4751 | 0.002 | 3 |
FeSe (mp-1065506) | 0.0228 | 0.342 | 2 |
NiTe (mp-203) | 0.0310 | 0.005 | 2 |
TePt (mp-571512) | 0.0443 | 0.138 | 2 |
MnBi (mp-568382) | 0.0410 | 0.809 | 2 |
FeSe (mp-1090) | 0.0034 | 0.342 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sn_d Pt |
Final Energy/Atom-5.6126 eV |
Corrected Energy-22.4502 eV
-22.4502 eV = -22.4502 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)