Final Magnetic Moment17.008 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-2.485 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.075 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. |
Density4.32 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + V2O3 + LiNbO3 + Li3VO4 + FeO |
Band Gap0.422 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 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 98.7 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 230.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 230.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 296.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 181.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 296.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 230.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 164.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 230.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.4 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 274.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 120.9 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 131.6 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 230.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 296.1 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 206.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 296.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 -1 1> | 274.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 104.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 208.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 263.2 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 230.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 240.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 208.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 296.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 206.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 302.2 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 300.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 208.3 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 65.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 131.6 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 208.3 |
BN (mp-984) | <1 0 1> | <0 0 1> | 230.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 230.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 164.5 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 276.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 98.7 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 296.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 131.6 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 98.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 263.2 |
Al (mp-134) | <1 0 0> | <0 1 0> | 240.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 164.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 230.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 230.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 302.2 |
BN (mp-984) | <0 0 1> | <1 -1 0> | 303.7 |
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 |
---|---|---|---|
Li7W5O16 (mp-771579) | 0.2781 | 0.031 | 3 |
Ca(CoO2)2 (mvc-5503) | 0.4004 | 0.266 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.3768 | 0.228 | 3 |
Ca(CuO2)2 (mvc-9580) | 0.3948 | 0.260 | 3 |
Ca(NiO2)2 (mvc-10075) | 0.3318 | 0.233 | 3 |
Li7Mn3(WO8)2 (mp-771587) | 0.2144 | 0.107 | 4 |
Li7Cr3(WO8)2 (mp-771537) | 0.2481 | 0.057 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.2092 | 0.110 | 4 |
Li4Mn3Nb5O16 (mp-772467) | 0.2659 | 0.456 | 4 |
Li4V5Co3O16 (mp-776751) | 0.2481 | 0.327 | 4 |
Si3N4 (mp-641539) | 0.5291 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.5014 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.5173 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5380 | 0.226 | 2 |
Re3N4 (mp-1080201) | 0.5423 | 0.110 | 2 |
Li4Ti2Fe3Sn3O16 (mp-775705) | 0.2210 | 0.235 | 5 |
Li4Ti2Mn3Sn3O16 (mp-773970) | 0.1721 | 0.071 | 5 |
Li4Ti2Nb3Fe3O16 (mp-762474) | 0.2004 | 0.072 | 5 |
Li4Ti2V3Sn3O16 (mp-761964) | 0.2160 | 0.108 | 5 |
Li4Ti3Mn3(WO8)2 (mp-772490) | 0.2222 | 0.060 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6794 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.6872 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6870 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6914 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6870 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Nb_pv V_pv Fe_pv O |
Final Energy/Atom-7.4091 eV |
Corrected Energy-230.2556 eV
-230.2556 eV = -207.4560 eV (uncorrected energy) - 11.5630 eV (MP Advanced Correction) - 11.2366 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)