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 OrderingUnknown |
Formation Energy / Atom0.083 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density16.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToU + Mo |
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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
CdS (mp-672) | <1 0 1> | <0 0 1> | -0.292 | 294.2 |
Mg (mp-153) | <1 1 1> | <0 0 1> | -0.171 | 211.8 |
Al (mp-134) | <1 1 1> | <0 0 1> | -0.123 | 141.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | -0.115 | 141.2 |
YAlO3 (mp-3792) | <1 1 1> | <0 0 1> | -0.114 | 188.3 |
GaN (mp-804) | <1 1 1> | <0 0 1> | -0.076 | 211.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | -0.067 | 105.9 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | -0.032 | 153.0 |
Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | -0.022 | 188.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | -0.008 | 188.3 |
C (mp-48) | <1 0 0> | <0 0 1> | -0.002 | 153.0 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 153.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.001 | 153.0 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.002 | 105.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.013 | 153.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.014 | 235.3 |
Fe2O3 (mp-24972) | <1 0 1> | <1 0 0> | 0.015 | 299.7 |
InP (mp-20351) | <1 1 0> | <1 0 0> | 0.023 | 99.9 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.033 | 199.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 0.036 | 166.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.062 | 247.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.073 | 200.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.078 | 211.8 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 0.081 | 166.5 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.081 | 317.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 0.087 | 133.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.092 | 294.2 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.102 | 153.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 1 1> | 0.107 | 242.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.109 | 153.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 0.114 | 299.7 |
ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 0.122 | 153.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.131 | 176.5 |
CdWO4 (mp-19387) | <0 0 1> | <0 0 1> | 0.134 | 247.1 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.135 | 233.1 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.152 | 153.0 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.153 | 235.3 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.158 | 294.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.163 | 353.0 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.166 | 341.2 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.166 | 117.7 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.168 | 282.4 |
TbScO3 (mp-31119) | <0 1 0> | <0 0 1> | 0.169 | 176.5 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.172 | 105.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 0 1> | 0.173 | 176.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.178 | 235.3 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.193 | 258.9 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.205 | 247.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.206 | 58.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.209 | 105.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
248 | 150 | 127 | 0 | -0 | 0 |
150 | 248 | 127 | 0 | -0 | 0 |
127 | 127 | 281 | 0 | -0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
-0 | -0 | -0 | 0 | 13 | 0 |
0 | 0 | 0 | 0 | 0 | -14 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -3.3 | -1.6 | 0 | 0 | 0 |
-3.3 | 6.9 | -1.6 | 0 | 0 | 0 |
-1.6 | -1.6 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 76.5 | 0 | 0 |
0 | 0 | 0 | 0 | 76.5 | 0 |
0 | 0 | 0 | 0 | 0 | -70.5 |
Shear Modulus GV27 GPa |
Bulk Modulus KV176 GPa |
Shear Modulus GR43 GPa |
Bulk Modulus KR176 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH176 GPa |
Elastic Anisotropy-1.84 |
Poisson's Ratio0.41 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
YMg5 (mp-981252) | 0.3097 | 0.033 | 2 |
AlCr2 (mp-1699) | 0.2084 | 0.000 | 2 |
Ti2Cu3 (mp-30599) | 0.3465 | 0.044 | 2 |
Al3Os2 (mp-16521) | 0.2592 | 0.016 | 2 |
ZrAg (mp-11239) | 0.4260 | 0.000 | 2 |
MnGaNi2 (mp-606675) | 0.7317 | 0.005 | 3 |
MnGaNi2 (mp-604537) | 0.7418 | 0.008 | 3 |
LiFeAs (mp-1008927) | 0.5241 | 0.296 | 3 |
LiFeP (mp-1008925) | 0.5183 | 0.316 | 3 |
Ca (mp-166) | 0.6897 | 0.013 | 1 |
Cu (mp-1010136) | 0.6975 | 0.035 | 1 |
Ca (mp-21) | 0.7318 | 0.014 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points104 |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv U |
Final Energy/Atom-11.0669 eV |
Corrected Energy-33.2006 eV
-33.2006 eV = -33.2006 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)