Final Magnetic Moment-0.000 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-0.398 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToB2Mo + CoB |
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 MauguinImmm [71] |
Hall-I 2 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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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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] |
---|---|---|---|---|
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.018 | 195.3 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.022 | 176.7 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | 0.032 | 251.1 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.040 | 288.3 |
GdScO3 (mp-5690) | <0 1 1> | <0 0 1> | 0.059 | 325.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.065 | 269.7 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.068 | 107.5 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 0.072 | 223.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 0.076 | 120.9 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.088 | 158.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.098 | 83.7 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.100 | 120.9 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.102 | 158.1 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 0.107 | 251.1 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.111 | 176.7 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.123 | 223.2 |
WS2 (mp-224) | <1 0 0> | <0 0 1> | 0.123 | 269.7 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.136 | 120.9 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.138 | 167.4 |
CdWO4 (mp-19387) | <0 1 1> | <0 0 1> | 0.148 | 120.9 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.150 | 93.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 1 1> | 0.151 | 349.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.152 | 120.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.162 | 260.4 |
WS2 (mp-224) | <1 1 0> | <0 0 1> | 0.163 | 232.5 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.166 | 269.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.178 | 120.9 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.179 | 120.9 |
GaTe (mp-542812) | <1 0 0> | <0 0 1> | 0.179 | 223.2 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.183 | 306.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.186 | 120.9 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.186 | 167.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.192 | 213.9 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.196 | 288.3 |
Cu (mp-30) | <1 1 1> | <0 0 1> | 0.196 | 204.6 |
C (mp-48) | <1 1 1> | <0 0 1> | 0.197 | 102.3 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.197 | 176.7 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.205 | 279.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.208 | 167.4 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 0.220 | 107.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 1> | 0.223 | 194.3 |
MgF2 (mp-1249) | <1 1 1> | <0 0 1> | 0.223 | 213.9 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 0.224 | 204.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.230 | 288.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.231 | 120.9 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.231 | 288.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 0.232 | 176.7 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.236 | 325.5 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.238 | 195.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 0.240 | 194.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
505 | 180 | 182 | 0 | 0 | 0 |
180 | 601 | 177 | 0 | 0 | 0 |
182 | 177 | 546 | 0 | 0 | 0 |
0 | 0 | 0 | 185 | 0 | 0 |
0 | 0 | 0 | 0 | 170 | 0 |
0 | 0 | 0 | 0 | 0 | 171 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.4 | -0.5 | -0.6 | 0 | 0 | 0 |
-0.5 | 2 | -0.5 | 0 | 0 | 0 |
-0.6 | -0.5 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 5.4 | 0 | 0 |
0 | 0 | 0 | 0 | 5.9 | 0 |
0 | 0 | 0 | 0 | 0 | 5.9 |
Shear Modulus GV179 GPa |
Bulk Modulus KV303 GPa |
Shear Modulus GR178 GPa |
Bulk Modulus KR302 GPa |
Shear Modulus GVRH179 GPa |
Bulk Modulus KVRH303 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points144 |
U Values-- |
PseudopotentialsVASP PAW: B Co Mo_pv |
Final Energy/Atom-7.7977 eV |
Corrected Energy-54.5842 eV
-54.5842 eV = -54.5842 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)