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 OrderingAFM |
Formation Energy / Atom-2.848 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiTiVO4 |
Band Gap0.317 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 |
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 0 1> | 178.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 107.0 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 123.0 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 300.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 200.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 285.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 100.2 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 321.0 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 250.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 178.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 214.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 321.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 152.6 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 214.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 142.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 321.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 214.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 321.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.6 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 107.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 285.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 200.3 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 250.4 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 245.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 71.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 178.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 200.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 159.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 300.5 |
YVO4 (mp-19133) | <0 0 1> | <0 1 1> | 307.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 178.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 107.0 |
Te2Mo (mp-602) | <1 0 0> | <1 1 1> | 159.6 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 186.3 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 186.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.7 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 50.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 61.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 123.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 285.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 152.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 285.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 250.4 |
BN (mp-984) | <1 1 0> | <0 1 1> | 245.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 1 1> | 184.4 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 150.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 307.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 239.4 |
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 |
---|---|---|---|
Li(CoO2)2 (mp-763702) | 0.1260 | 0.066 | 3 |
LiV2O4 (mp-771663) | 0.2132 | 0.089 | 3 |
LiTi2O4 (mp-760594) | 0.1982 | 0.077 | 3 |
AlV2O4 (mvc-16833) | 0.1497 | 0.207 | 3 |
Li(CoO2)2 (mvc-16808) | 0.1994 | 0.027 | 3 |
Li2TiCr3O8 (mp-780807) | 0.2232 | 0.092 | 4 |
Li2MnCr3O8 (mp-780543) | 0.1960 | 0.094 | 4 |
Li2Co3NiO8 (mp-779977) | 0.1805 | 0.104 | 4 |
LiVCrO4 (mp-853248) | 0.1495 | 0.088 | 4 |
Li2MnCo3O8 (mp-777604) | 0.2079 | 0.037 | 4 |
Ni3O4 (mp-714961) | 0.4644 | 0.000 | 2 |
Fe3O4 (mp-715614) | 0.4257 | 0.468 | 2 |
Fe3O4 (mp-612405) | 0.4613 | 0.177 | 2 |
Ni3O4 (mp-656887) | 0.4498 | 0.000 | 2 |
Ni3Cl4 (mp-1096769) | 0.4680 | 0.267 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv O |
Final Energy/Atom-7.7324 eV |
Corrected Energy-234.4727 eV
-234.4727 eV = -216.5081 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 6.7280 eV (MP Advanced 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)