Final Magnetic Moment0.988 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-2.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.310 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + VO2 + Li3VO4 + Fe2O3 |
Band Gap0.960 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 MauguinC2/c [15] |
Hall-C 2yc |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 198.4 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 297.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 99.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 248.0 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 208.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 227.6 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 281.2 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 281.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 248.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 229.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 229.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 261.1 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 261.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 229.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 248.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 248.0 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 172.3 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 122.1 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 114.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 104.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 93.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 248.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 227.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 229.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 198.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 148.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 99.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 297.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 347.2 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 198.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 114.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 347.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 281.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 261.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 297.6 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 347.2 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 87.0 |
BN (mp-984) | <1 1 0> | <1 0 -1> | 261.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 287.1 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 261.1 |
YVO4 (mp-19133) | <1 1 1> | <1 0 0> | 248.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 248.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 122.1 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 261.1 |
Al (mp-134) | <1 0 0> | <0 1 0> | 114.9 |
Al (mp-134) | <1 1 1> | <1 0 0> | 347.2 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 229.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 281.2 |
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 |
---|---|---|---|
CrFeO4 (mp-769919) | 0.5249 | 0.433 | 3 |
VInO4 (mp-541501) | 0.5121 | 0.020 | 3 |
LiVO3 (mp-19373) | 0.3997 | 0.020 | 3 |
MgMoO4 (mp-19047) | 0.5272 | 0.000 | 3 |
VCrO4 (mp-19688) | 0.5078 | 0.037 | 3 |
LiAl(SiO3)2 (mp-6340) | 0.5478 | 0.034 | 4 |
LiTi2VO6 (mp-775345) | 0.5020 | 0.087 | 4 |
LiV2(SiO4)2 (mp-774073) | 0.5019 | 0.078 | 4 |
Li2V5CoO12 (mp-776322) | 0.5260 | 0.158 | 4 |
MgBiWO5 (mvc-9214) | 0.5314 | 0.150 | 4 |
VO2 (mvc-6918) | 0.7111 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.6045 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.5834 | 0.030 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.5828 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.5652 | 0.044 | 5 |
Li2MnV(PO4)3 (mp-770169) | 0.5712 | 0.026 | 5 |
Li3MnV(PO4)3 (mp-774297) | 0.5782 | 0.192 | 5 |
Li4CrCo2Ni3(PO4)6 (mp-776777) | 0.7270 | 0.085 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6795 | 0.080 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7190 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.7282 | 0.028 | 6 |
Li4CrFe2Ni3(PO4)6 (mp-776753) | 0.7150 | 0.778 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv O |
Final Energy/Atom-6.8342 eV |
Corrected Energy-156.2394 eV
Uncorrected energy = -136.6834 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.700 eV/atom x 4.0 atoms) = -6.8000 eV
Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV
Corrected energy = -156.2394 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)