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-0.376 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. |
Density4.66 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%)
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] |
---|---|---|---|---|
GaSb (mp-1156) | <1 1 1> | <0 0 1> | 0.000 | 67.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.000 | 318.2 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.000 | 318.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.001 | 67.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.001 | 67.0 |
CdSe (mp-2691) | <1 1 1> | <0 0 1> | 0.002 | 67.0 |
PbSe (mp-2201) | <1 1 1> | <0 0 1> | 0.003 | 67.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.012 | 50.2 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 0.018 | 215.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.021 | 117.2 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.033 | 351.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.034 | 267.9 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.034 | 351.7 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.035 | 267.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.035 | 267.9 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.036 | 134.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 0.036 | 302.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.036 | 345.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.036 | 201.0 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.037 | 351.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.037 | 345.3 |
C (mp-66) | <1 1 1> | <0 0 1> | 0.038 | 67.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.038 | 138.9 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.039 | 217.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.044 | 215.8 |
CaCO3 (mp-3953) | <0 0 1> | <0 0 1> | 0.048 | 67.0 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 0.057 | 74.8 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.058 | 67.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 0.063 | 251.2 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 0.065 | 215.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.065 | 251.2 |
GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 0.065 | 302.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.069 | 267.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.069 | 67.0 |
GaTe (mp-542812) | <0 0 1> | <1 0 0> | 0.080 | 302.2 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.082 | 318.2 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.083 | 86.3 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.087 | 267.9 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.089 | 251.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.089 | 117.2 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 0.090 | 231.5 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.095 | 117.2 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.101 | 67.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.102 | 117.2 |
Bi2Te3 (mp-34202) | <1 0 1> | <1 0 1> | 0.108 | 138.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.114 | 134.0 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.116 | 267.9 |
CaCO3 (mp-3953) | <1 0 1> | <0 0 1> | 0.118 | 267.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 0.121 | 201.0 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.138 | 215.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
93 | 20 | 25 | 0 | 0 | 0 |
20 | 93 | 25 | 0 | 0 | 0 |
25 | 25 | 72 | 0 | 0 | 0 |
0 | 0 | 0 | 29 | 0 | 0 |
0 | 0 | 0 | 0 | 29 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
12 | -1.6 | -3.6 | 0 | 0 | 0 |
-1.6 | 12 | -3.6 | 0 | 0 | 0 |
-3.6 | -3.6 | 16.3 | 0 | 0 | 0 |
0 | 0 | 0 | 34.4 | 0 | 0 |
0 | 0 | 0 | 0 | 34.4 | 0 |
0 | 0 | 0 | 0 | 0 | 27.2 |
Shear Modulus GV32 GPa |
Bulk Modulus KV44 GPa |
Shear Modulus GR31 GPa |
Bulk Modulus KR44 GPa |
Shear Modulus GVRH31 GPa |
Bulk Modulus KVRH44 GPa |
Elastic Anisotropy0.11 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaBeSb (mp-9574) | 0.0330 | 0.048 | 3 |
KHgAs (mp-7420) | 0.0337 | 0.000 | 3 |
RbTeAu (mp-7025) | 0.0083 | 0.008 | 3 |
SrAlSi (mp-3698) | 0.0148 | 0.000 | 3 |
SrAlGe (mp-13311) | 0.0651 | 0.000 | 3 |
SrGa2 (mp-182) | 0.0396 | 0.000 | 2 |
HfB2 (mp-1994) | 0.0478 | 0.000 | 2 |
ZrB2 (mp-1472) | 0.0059 | 0.000 | 2 |
B2W (mp-10144) | 0.0132 | 0.258 | 2 |
ScB2 (mp-2252) | 0.0198 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Zn Si |
Final Energy/Atom-3.2432 eV |
Corrected Energy-19.3175 eV
Uncorrected energy = -19.4595 eV
Composition-based energy adjustment (0.071 eV/atom x 2.0 atoms) = 0.1420 eV
Corrected energy = -19.3175 eV
|
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)