Final Magnetic Moment0.007 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-0.347 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. |
Density7.97 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 MauguinP6222 [180] |
HallP 62 2c (0 0 1) |
Point Group622 |
Crystal Systemhexagonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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] |
---|---|---|---|---|
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.002 | 283.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.003 | 283.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.003 | 283.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.006 | 21.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.012 | 283.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.016 | 65.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.018 | 21.8 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 0.018 | 81.2 |
Al2O3 (mp-1143) | <0 0 1> | <0 0 1> | 0.020 | 261.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.020 | 87.1 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.024 | 195.9 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 0.062 | 189.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.064 | 261.2 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.066 | 297.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.066 | 171.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.069 | 239.4 |
ZnTe (mp-2176) | <1 0 0> | <1 1 1> | 0.075 | 189.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.080 | 195.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.086 | 237.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.098 | 152.4 |
CaCO3 (mp-3953) | <1 1 1> | <0 0 1> | 0.100 | 152.4 |
CaCO3 (mp-3953) | <1 0 0> | <0 0 1> | 0.105 | 87.1 |
MgF2 (mp-1249) | <1 1 1> | <1 0 0> | 0.137 | 274.4 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.157 | 65.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.159 | 274.4 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.175 | 253.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 0> | 0.177 | 178.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.180 | 274.4 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.183 | 65.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.186 | 87.1 |
SiC (mp-11714) | <1 1 0> | <1 0 1> | 0.188 | 162.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.190 | 195.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.205 | 261.2 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.209 | 21.8 |
YAlO3 (mp-3792) | <1 1 1> | <1 0 0> | 0.213 | 308.7 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.217 | 108.8 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.220 | 283.0 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 0.222 | 203.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.226 | 274.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 1> | 0.226 | 162.5 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.241 | 21.8 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 0.250 | 284.4 |
CdSe (mp-2691) | <1 0 0> | <1 1 1> | 0.276 | 189.8 |
Ge (mp-32) | <1 1 0> | <1 0 1> | 0.288 | 284.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.293 | 283.0 |
ZrO2 (mp-2858) | <1 1 1> | <1 0 1> | 0.307 | 203.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.318 | 152.4 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.324 | 152.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.328 | 283.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.332 | 348.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
265 | 66 | 67 | 0 | 0 | 0 |
66 | 265 | 67 | 0 | 0 | 0 |
67 | 67 | 361 | 0 | 0 | 0 |
0 | 0 | 0 | 100 | 0 | 0 |
0 | 0 | 0 | 0 | 100 | 0 |
0 | 0 | 0 | 0 | 0 | 100 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.1 | -0.9 | -0.6 | 0 | 0 | 0 |
-0.9 | 4.1 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3 | 0 | 0 | 0 |
0 | 0 | 0 | 10 | 0 | 0 |
0 | 0 | 0 | 0 | 10 | 0 |
0 | 0 | 0 | 0 | 0 | 10 |
Shear Modulus GV106 GPa |
Bulk Modulus KV144 GPa |
Shear Modulus GR104 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH105 GPa |
Bulk Modulus KVRH142 GPa |
Elastic Anisotropy0.09 |
Poisson's Ratio0.20 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaSb2Au (mp-675224) | 0.4067 | 0.286 | 3 |
LiFeAs (mp-1008927) | 0.6920 | 0.296 | 3 |
TaGe2 (mp-7558) | 0.0229 | 0.000 | 2 |
Ga2Os (mp-570875) | 0.1141 | 0.074 | 2 |
Ga2Ru (mp-1072429) | 0.1213 | 0.000 | 2 |
TiSi2 (mp-2582) | 0.1138 | 0.008 | 2 |
VGe2 (mp-1084800) | 0.1040 | 0.019 | 2 |
Sc (mp-601273) | 0.3772 | 0.128 | 1 |
Pr (mp-568938) | 0.5084 | 0.096 | 1 |
Pa (mp-62) | 0.4982 | 0.027 | 1 |
Pr (mp-1056311) | 0.4334 | 0.096 | 1 |
Sn (mp-55) | 0.4104 | 0.047 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Nb_pv Ge_d |
Final Energy/Atom-6.7925 eV |
Corrected Energy-61.1323 eV
-61.1323 eV = -61.1323 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)