Final Magnetic Moment7.000 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-2.006 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.083 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. |
Density4.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2Ni3O8 + Ni + SnO2 + Li3VO4 |
Band Gap0.132 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 -1 1> | 326.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 214.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 214.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 173.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 276.3 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 214.9 |
GaAs (mp-2534) | <1 1 0> | <1 -1 1> | 326.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 214.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 276.3 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 100.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 245.6 |
GaN (mp-804) | <1 1 0> | <1 -1 1> | 261.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 263.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 214.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 -1 1> | 326.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 276.3 |
ZnSe (mp-1190) | <1 1 0> | <1 -1 1> | 326.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 326.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 368.4 |
CdS (mp-672) | <0 0 1> | <1 -1 1> | 326.8 |
CdS (mp-672) | <1 0 0> | <1 -1 1> | 196.1 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 288.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 153.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 57.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 200.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 328.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.5 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 288.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 200.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 214.9 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 214.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 214.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 276.3 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 231.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 153.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.8 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 92.1 |
MgO (mp-1265) | <1 1 0> | <1 -1 1> | 130.7 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 1> | 263.0 |
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 |
---|---|---|---|
Li4Nb5V3O16 (mp-770888) | 0.2287 | 0.078 | 4 |
Li4Co3Sn5O16 (mp-772511) | 0.2354 | 0.035 | 4 |
Li4V5Fe3O16 (mp-776768) | 0.2257 | 0.063 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.2366 | 0.023 | 4 |
Li4Ti5Cr3O16 (mp-777464) | 0.2138 | 0.027 | 4 |
Cr3N4 (mp-1014358) | 0.5256 | 0.059 | 2 |
Ge3N4 (mp-641541) | 0.4025 | 0.207 | 2 |
Si3N4 (mp-641539) | 0.4544 | 0.287 | 2 |
Fe3O4 (mp-650112) | 0.4821 | 0.037 | 2 |
Fe3O4 (mp-542433) | 0.5539 | 0.051 | 2 |
Co2SiO4 (mp-555558) | 0.3023 | 0.027 | 3 |
Li6Ti9O20 (mp-685797) | 0.3304 | 0.018 | 3 |
Li4Ti5O12 (mp-685194) | 0.2958 | 0.000 | 3 |
Li6Ti9O20 (mp-768114) | 0.3307 | 0.006 | 3 |
Li(FeO2)2 (mp-771571) | 0.3559 | 0.102 | 3 |
Li4V3Ni3(SbO8)2 (mp-767203) | 0.1680 | 0.029 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.1995 | 0.042 | 5 |
Li4Mn3Nb3(SnO8)2 (mp-763863) | 0.1985 | 0.094 | 5 |
Li4Nb3Ni3(SbO8)2 (mp-764765) | 0.2055 | 0.135 | 5 |
Li4Ti3Nb2V3O16 (mp-775700) | 0.1962 | 0.031 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.3239 | 0.030 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.3366 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.3496 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.3521 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.3489 | 0.015 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesNi: 6.2 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Ni_pv Sn_d O |
Final Energy/Atom-6.1641 eV |
Corrected Energy-195.3684 eV
-195.3684 eV = -172.5937 eV (uncorrected energy) - 11.5380 eV (MP Advanced Correction) - 11.2366 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)