Final Magnetic Moment1.078 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.860 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.173 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + VF3 |
Band Gap0.028 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 233.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 172.1 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 227.3 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 236.0 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 236.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 172.1 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 320.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 236.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 157.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 197.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 236.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 267.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 314.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 236.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 288.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 236.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 340.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 262.2 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 303.0 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 252.3 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 209.7 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 213.8 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 314.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 233.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 286.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 315.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 209.7 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 303.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 183.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 131.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 267.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 236.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 104.9 |
SiO2 (mp-6930) | <1 1 1> | <1 1 -1> | 156.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 131.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 340.8 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 303.0 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 104.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 236.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 340.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 175.3 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 236.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 183.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 197.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 175.3 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn3(OF3)2 (mp-767627) | 0.2131 | 0.074 | 3 |
V2O2F3 (mp-764379) | 0.3444 | 0.071 | 3 |
Fe3(OF3)2 (mp-778552) | 0.2035 | 0.649 | 3 |
Fe2O2F3 (mp-777606) | 0.3803 | 0.135 | 3 |
Al2(WO4)3 (mvc-14989) | 0.2888 | 0.148 | 3 |
LiNb(TeO4)3 (mp-758389) | 0.3542 | 0.013 | 4 |
LiV(TeO4)3 (mp-766113) | 0.4096 | 0.026 | 4 |
LiSb(TeO4)3 (mp-761825) | 0.3890 | 0.001 | 4 |
LiV(TeO4)3 (mp-771866) | 0.3688 | 0.031 | 4 |
LiNb(TeO4)3 (mp-849223) | 0.3995 | 0.015 | 4 |
Mn7F18 (mp-765911) | 0.5747 | 0.041 | 2 |
V6F13 (mp-767323) | 0.6137 | 0.077 | 2 |
Re3O8 (mp-32795) | 0.5618 | 0.189 | 2 |
W3O8 (mvc-788) | 0.4581 | 0.137 | 2 |
Sb2O5 (mvc-8472) | 0.6438 | 0.037 | 2 |
AlZnH4O2F5 (mp-23768) | 0.7467 | 0.003 | 5 |
MgAlH4O2F5 (mp-24142) | 0.7405 | 0.009 | 5 |
MnGaH4O2F5 (mp-542928) | 0.7418 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O F |
Final Energy/Atom-6.4254 eV |
Corrected Energy-154.2599 eV
-154.2599 eV = -141.3587 eV (uncorrected energy) - 10.0920 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)