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-0.388 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. |
Density3.81 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 MauguinP6m2 [187] |
HallP 6 2 |
Point Group6m2 |
Crystal Systemhexagonal |
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%)
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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] |
---|---|---|---|---|
GaP (mp-2490) | <1 1 1> | <0 0 1> | 0.001 | 210.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.002 | 113.2 |
CaF2 (mp-2741) | <1 1 1> | <0 0 1> | 0.004 | 210.3 |
YAlO3 (mp-3792) | <1 1 0> | <1 1 1> | 0.017 | 168.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.019 | 210.3 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.021 | 155.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.021 | 113.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.034 | 112.1 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.040 | 113.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.040 | 38.8 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.041 | 307.3 |
WSe2 (mp-1821) | <1 1 0> | <0 0 1> | 0.044 | 258.8 |
MgO (mp-1265) | <1 1 1> | <1 1 0> | 0.051 | 155.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 0.055 | 307.3 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 0.057 | 291.5 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 0> | 0.060 | 233.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.064 | 67.3 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 0.064 | 82.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.073 | 210.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.080 | 210.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.086 | 64.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.090 | 64.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.092 | 67.3 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.093 | 116.5 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.096 | 349.6 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.115 | 157.0 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.116 | 67.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.119 | 64.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 0.119 | 275.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.120 | 210.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.123 | 16.2 |
KP(HO2)2 (mp-23959) | <1 1 1> | <1 1 0> | 0.124 | 155.4 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.125 | 112.1 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 0.126 | 291.5 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.130 | 210.3 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.131 | 155.4 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 0.132 | 291.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.133 | 194.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 0.134 | 269.1 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.135 | 210.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.136 | 194.1 |
TiO2 (mp-390) | <1 1 1> | <1 1 0> | 0.138 | 271.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 1> | 0.141 | 276.5 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 0.143 | 269.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 0.144 | 210.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.146 | 336.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 0.149 | 269.1 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.150 | 336.4 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.155 | 161.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.158 | 221.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
115 | 31 | 21 | 0 | 0 | 0 |
31 | 115 | 21 | 0 | 0 | 0 |
21 | 21 | 73 | 0 | 0 | 0 |
0 | 0 | 0 | 36 | 0 | 0 |
0 | 0 | 0 | 0 | 36 | 0 |
0 | 0 | 0 | 0 | 0 | 42 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
9.7 | -2.2 | -2.2 | 0 | 0 | 0 |
-2.2 | 9.7 | -2.2 | 0 | 0 | 0 |
-2.2 | -2.2 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | 28.2 | 0 | 0 |
0 | 0 | 0 | 0 | 28.2 | 0 |
0 | 0 | 0 | 0 | 0 | 23.8 |
Shear Modulus GV38 GPa |
Bulk Modulus KV50 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH37 GPa |
Bulk Modulus KVRH49 GPa |
Elastic Anisotropy0.16 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NaBeAs (mp-9573) | 0.1228 | 0.000 | 3 |
KZnSb (mp-7438) | 0.1405 | 0.000 | 3 |
KZnAs (mp-7421) | 0.0902 | 0.000 | 3 |
KZnSb (mp-10161) | 0.0405 | 0.010 | 3 |
BaAlGe (mp-13272) | 0.0788 | 0.000 | 3 |
TbB2 (mp-965) | 0.1075 | 0.000 | 2 |
BaSi2 (mp-7701) | 0.0354 | 0.036 | 2 |
SmB2 (mp-10141) | 0.0402 | 0.128 | 2 |
DyB2 (mp-2057) | 0.1381 | 0.000 | 2 |
GdB2 (mp-425) | 0.0278 | 0.068 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Al Si |
Final Energy/Atom-4.0845 eV |
Corrected Energy-12.1824 eV
Uncorrected energy = -12.2534 eV
Composition-based energy adjustment (0.071 eV/atom x 1.0 atoms) = 0.0710 eV
Corrected energy = -12.1824 eV
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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)