Final Magnetic Moment0.061 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.208 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.620 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. |
Density2.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVF5 |
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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 1> | 50.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 35.2 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 251.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 316.8 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 211.2 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 316.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 316.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 215.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 211.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 176.0 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 246.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 134.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 352.0 |
KCl (mp-23193) | <1 1 0> | <0 1 1> | 301.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 359.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 251.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 246.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 134.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 134.3 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 281.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 281.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 138.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 251.4 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 352.0 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 316.8 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 251.4 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 138.9 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 352.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 316.8 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 316.8 |
BN (mp-984) | <0 0 1> | <0 1 0> | 316.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 352.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 301.7 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 150.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 100.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 281.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 352.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 352.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 323.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 281.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 138.9 |
Al (mp-134) | <1 1 1> | <0 1 1> | 251.4 |
BN (mp-984) | <1 0 0> | <0 1 0> | 211.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 176.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 287.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 138.9 |
TeO2 (mp-2125) | <0 1 1> | <0 1 0> | 316.8 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 50.3 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 140.8 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv F |
Final Energy/Atom-4.6251 eV |
Corrected Energy-58.8657 eV
-58.8657 eV = -55.5017 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction)
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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)