Final Magnetic Moment0.011 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-2.604 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.063 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. |
Density2.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + Li2VSiO5 + Li3VO4 + Li2SiO3 |
Band Gap1.859 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 MauguinP21/c [14] |
Hall-P 2ybc |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 141.7 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.6 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 271.6 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 112.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 271.6 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 266.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 112.5 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 200.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 271.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 266.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 66.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 90.5 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 112.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 271.6 |
BN (mp-984) | <1 0 1> | <1 1 0> | 224.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 271.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 141.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 -1> | 112.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 141.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 200.2 |
TiO2 (mp-2657) | <1 0 0> | <1 1 -1> | 261.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 271.6 |
Ni (mp-23) | <1 1 0> | <1 1 -1> | 261.7 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 200.2 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 112.5 |
SiC (mp-11714) | <1 1 1> | <0 1 0> | 266.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 141.7 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 141.7 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 225.1 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 141.7 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 271.6 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 -1> | 112.5 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 200.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 266.9 |
SiC (mp-8062) | <1 1 1> | <1 0 0> | 271.6 |
TiO2 (mp-390) | <1 0 1> | <0 1 0> | 266.9 |
TiO2 (mp-390) | <1 1 1> | <0 1 0> | 266.9 |
MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 200.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 -1> | 112.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 -1> | 130.8 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 271.6 |
Cu (mp-30) | <1 1 0> | <1 0 -1> | 112.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 90.5 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 271.6 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 271.6 |
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 |
---|---|---|---|
Li3(FeO2)4 (mp-763689) | 0.5261 | 0.122 | 3 |
Li4P2O7 (mp-554577) | 0.5051 | 0.000 | 3 |
Zn2SiO4 (mp-1020721) | 0.5313 | 0.111 | 3 |
Zn2SiO4 (mp-1020636) | 0.4793 | 0.052 | 3 |
Li4P2O7 (mp-28450) | 0.5027 | 0.000 | 3 |
Li3Co2(SiO4)2 (mp-762751) | 0.2262 | 0.228 | 4 |
Li3Fe2(SiO4)2 (mp-762786) | 0.2708 | 0.041 | 4 |
Li3Si2(NiO4)2 (mp-779266) | 0.1983 | 0.084 | 4 |
Li4Zn(PO4)2 (mp-557756) | 0.2720 | 0.000 | 4 |
Li3Mn2(SiO4)2 (mp-774171) | 0.2406 | 0.088 | 4 |
BN (mp-1077506) | 0.6636 | 0.302 | 2 |
Ag3P11 (mp-27821) | 0.6993 | 0.000 | 2 |
Cu2P7 (mp-28034) | 0.7154 | 0.000 | 2 |
Ti3N4 (mp-1080190) | 0.7384 | 0.119 | 2 |
YAl6Si18(N15O)2 (mp-677127) | 0.6834 | 0.092 | 5 |
Li4Fe3P3O12F (mp-762712) | 0.7359 | 0.057 | 5 |
LiAl3Si9(N7O)2 (mp-695365) | 0.7370 | 0.046 | 5 |
YAl6Si30(N15O)3 (mp-677140) | 0.7218 | 0.084 | 5 |
Na2Li2Al3Si3ClO12 (mp-43030) | 0.6971 | 0.003 | 6 |
C (mp-568410) | 0.6589 | 0.507 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Si O |
Final Energy/Atom-6.7259 eV |
Corrected Energy-439.4831 eV
-439.4831 eV = -403.5538 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 13.4560 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)