Final Magnetic Moment0.978 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.951 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.059 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2Ti3VO8 + Li2TiO3 + LiTi2O4 + V |
Band Gap0.000 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/m [12] |
Hall-C 2y |
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) | <0 0 1> | <1 0 0> | 180.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 108.4 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 302.1 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 201.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 144.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 287.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 153.6 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 313.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 153.6 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 325.1 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 215.4 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 307.3 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 143.6 |
SiO2 (mp-6930) | <1 1 1> | <1 1 1> | 101.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 325.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 216.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 325.1 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 108.4 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 287.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 143.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 201.4 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 251.7 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 307.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 144.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 201.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 159.9 |
Te2W (mp-22693) | <0 1 1> | <1 1 -1> | 287.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 306.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 180.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 108.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 36.1 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 50.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 61.4 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 122.8 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 289.0 |
BN (mp-984) | <0 0 1> | <0 1 1> | 239.8 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 287.3 |
BN (mp-984) | <1 0 1> | <1 0 0> | 289.0 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 184.2 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 306.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 180.6 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 -1> | 251.7 |
LaF3 (mp-905) | <1 0 0> | <1 1 0> | 313.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 36.1 |
PbS (mp-21276) | <1 1 0> | <1 0 -1> | 50.3 |
PbS (mp-21276) | <1 1 1> | <1 0 -1> | 251.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 36.1 |
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 |
---|---|---|---|
Li4Cr5O10 (mp-763579) | 0.1821 | 0.035 | 3 |
Li3Ti4O8 (mp-753131) | 0.1505 | 0.060 | 3 |
Li3Ti4O8 (mp-752879) | 0.1763 | 0.045 | 3 |
Li3(CoO2)4 (mvc-16807) | 0.1448 | 0.196 | 3 |
Li3(FeO2)4 (mp-769726) | 0.1742 | 0.034 | 3 |
Li3Fe2(CoO4)2 (mp-777323) | 0.1059 | 0.117 | 4 |
Li3V2Cr2O8 (mp-850135) | 0.1264 | 0.055 | 4 |
Li3Ti2(FeO4)2 (mp-762702) | 0.1161 | 0.073 | 4 |
Li3Cr2(CoO4)2 (mp-763114) | 0.1266 | 0.123 | 4 |
Li3Ti2(CoO4)2 (mp-781664) | 0.1234 | 0.096 | 4 |
Fe8O9 (mp-763787) | 0.2149 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.2164 | 0.040 | 2 |
Fe7O8 (mp-715333) | 0.1674 | 0.064 | 2 |
Fe8O9 (mp-705588) | 0.1854 | 0.050 | 2 |
Fe10O11 (mp-705555) | 0.2182 | 0.046 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4641 | 0.882 | 5 |
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-7.6698 eV |
Corrected Energy-244.6956 eV
-244.6956 eV = -230.0950 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 3.3640 eV (MP Advanced 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)