Final Magnetic Moment1.909 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.897 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. |
Density5.92 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/mcm [193] |
Hall-P 6c 2 |
Point Group6/mmm |
Crystal Systemhexagonal |
sign indicates spin ↑ ↓
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.007 | 276.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.018 | 276.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.021 | 276.1 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.021 | 92.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 0.024 | 276.1 |
SiC (mp-11714) | <1 1 1> | <1 0 0> | 0.027 | 165.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.045 | 276.1 |
CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 0.079 | 123.7 |
CdWO4 (mp-19387) | <0 0 1> | <1 0 1> | 0.103 | 123.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.111 | 276.1 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.122 | 92.0 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.158 | 92.0 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.222 | 276.1 |
SiC (mp-11714) | <1 1 0> | <1 0 0> | 0.224 | 165.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.226 | 247.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.228 | 92.0 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.262 | 92.0 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.263 | 247.8 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.267 | 247.8 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 0> | 0.268 | 143.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.271 | 92.0 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.281 | 276.1 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.289 | 247.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.292 | 247.8 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.295 | 247.8 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.295 | 247.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.315 | 247.8 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.315 | 247.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.333 | 276.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.357 | 276.1 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.373 | 276.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.408 | 247.8 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.419 | 184.1 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.439 | 276.1 |
SiC (mp-11714) | <1 0 0> | <1 0 0> | 0.442 | 247.8 |
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.444 | 276.1 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.478 | 247.8 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.482 | 165.2 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.504 | 276.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.508 | 276.1 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.529 | 276.1 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.535 | 276.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | 0.551 | 82.6 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.582 | 143.1 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.625 | 247.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.644 | 143.1 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | 0.691 | 82.6 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.705 | 276.1 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 0> | 0.732 | 143.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 0.771 | 247.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
55 | 16 | 12 | 0 | 0 | 0 |
16 | 55 | 12 | 0 | 0 | 0 |
12 | 12 | 29 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
21 | -4.9 | -6.5 | 0 | 0 | 0 |
-4.9 | 21 | -6.5 | 0 | 0 | 0 |
-6.5 | -6.5 | 39.9 | 0 | 0 | 0 |
0 | 0 | 0 | 87.9 | 0 | 0 |
0 | 0 | 0 | 0 | 87.9 | 0 |
0 | 0 | 0 | 0 | 0 | 51.9 |
Shear Modulus GV15 GPa |
Bulk Modulus KV24 GPa |
Shear Modulus GR14 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH23 GPa |
Elastic Anisotropy0.54 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Y5Ga3 (mp-510521) | 0.1455 | 0.011 | 2 |
Sr5Sb3 (mp-2585) | 0.0575 | 0.000 | 2 |
Sr5Bi3 (mp-29620) | 0.0686 | 0.000 | 2 |
Ba5Sb3 (mp-9909) | 0.0328 | 0.000 | 2 |
Ca5Sb3 (mp-12467) | 0.1570 | 0.001 | 2 |
Yb4LiGe4 (mp-646071) | 0.6690 | 0.041 | 3 |
Hf4NbGe4 (mp-571038) | 0.6721 | 0.000 | 3 |
Na3SbTe3 (mp-9191) | 0.6805 | 0.008 | 3 |
Yb4MgGe4 (mp-674347) | 0.5915 | 0.016 | 3 |
Ca5MnPb3 (mp-680842) | 0.6660 | 0.180 | 3 |
Cs2CeAsS3Cl2 (mp-572902) | 0.7306 | 0.021 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Bi |
Final Energy/Atom-3.5569 eV |
Corrected Energy-56.9104 eV
-56.9104 eV = -56.9104 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)