Final Magnetic Moment2.000 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-2.037 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3VO4 + V2Ni3O8 |
Band Gap2.558 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 MauguinImma [74] |
Hall-I 2b 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 1> | 237.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 173.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 311.4 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 173.0 |
GaN (mp-804) | <1 1 1> | <1 1 1> | 154.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 343.7 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 177.9 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 144.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 96.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 138.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 207.6 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 206.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 289.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 192.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 275.1 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 68.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 173.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 311.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 311.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 68.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 173.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 240.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 296.5 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 240.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 69.2 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 240.8 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 231.0 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 240.8 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 275.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 48.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 173.0 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 289.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 34.6 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 48.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 59.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 118.6 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 177.9 |
YVO4 (mp-19133) | <0 0 1> | <1 1 0> | 275.1 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 173.0 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 192.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 311.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 34.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 48.2 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 59.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 192.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 240.8 |
BN (mp-984) | <1 1 0> | <0 1 1> | 237.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 311.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2AlO4 (mvc-10896) | 0.1078 | 0.064 | 3 |
AlV2O4 (mvc-11436) | 0.1024 | 0.023 | 3 |
Fe2GeO4 (mp-24969) | 0.1075 | 0.000 | 3 |
Al(FeO2)2 (mvc-10947) | 0.1063 | 0.053 | 3 |
Ti2AlO4 (mvc-11532) | 0.1059 | 0.064 | 3 |
Li7V6Ni5O24 (mp-769574) | 0.1363 | 0.017 | 4 |
LiMnVO4 (mp-861571) | 0.1362 | 0.023 | 4 |
LiCrSiO4 (mp-763701) | 0.1714 | 0.063 | 4 |
LiVFeO4 (mp-773535) | 0.1305 | 0.015 | 4 |
LiVCoO4 (mp-768046) | 0.0674 | 0.005 | 4 |
Fe3O4 (mp-715490) | 0.2555 | 0.000 | 2 |
Fe3O4 (mp-567124) | 0.2623 | 0.020 | 2 |
Fe3O4 (mp-715558) | 0.2569 | 0.018 | 2 |
Fe3O4 (mp-716052) | 0.2551 | 0.016 | 2 |
Fe3O4 (mp-715811) | 0.2577 | 0.018 | 2 |
Li2Cr2FeSbO8 (mp-861530) | 0.3890 | 0.034 | 5 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.3861 | 0.003 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.3909 | 0.024 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3684 | 0.009 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3752 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.5547 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.5444 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5521 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5481 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5585 | 0.012 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv O |
Final Energy/Atom-6.3029 eV |
Corrected Energy-101.5510 eV
-101.5510 eV = -88.2407 eV (uncorrected energy) - 7.6920 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)