Final Magnetic Moment18.006 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-2.258 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.030 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. |
Density4.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + LiMnSbO4 + Li2V3SbO8 |
Band Gap0.360 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> | <1 0 1> | 270.4 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 282.8 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 174.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 157.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 219.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 270.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 118.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 219.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 267.9 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 270.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 174.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 200.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 202.8 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 202.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 202.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 290.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 157.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 290.6 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 58.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 345.6 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 290.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 282.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 157.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 125.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 214.0 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 214.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 174.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 157.1 |
BN (mp-984) | <1 0 1> | <1 0 1> | 202.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 282.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 282.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 297.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 314.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 232.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 297.0 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 290.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 282.8 |
SiC (mp-7631) | <1 0 0> | <0 1 0> | 232.5 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 251.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 157.1 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 157.1 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 125.7 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 345.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 219.9 |
TiO2 (mp-2657) | <1 0 1> | <0 1 1> | 200.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 157.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 251.4 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(FeO2)2 (mp-771571) | 0.1775 | 0.666 | 3 |
Ca(AgO2)2 (mvc-5243) | 0.2053 | 0.235 | 3 |
Ca(AgO2)2 (mvc-4859) | 0.2174 | 0.228 | 3 |
Li9Mn15O32 (mp-769450) | 0.2246 | 0.866 | 3 |
Zn7(SbO6)2 (mp-675797) | 0.2321 | 0.009 | 3 |
Li4Ti3Fe5O16 (mp-771498) | 0.1522 | 0.433 | 4 |
Li4Fe5Co3O16 (mp-773387) | 0.1479 | 0.072 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1602 | 0.074 | 4 |
Li4Fe5Cu3O16 (mp-771929) | 0.1547 | 0.069 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1602 | 0.899 | 4 |
Si3N4 (mp-641539) | 0.3427 | 0.288 | 2 |
Ge3N4 (mp-641541) | 0.3341 | 0.208 | 2 |
Fe3O4 (mp-542433) | 0.3320 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3229 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3094 | 0.060 | 2 |
Li4Ti2Fe3Ni3O16 (mp-767786) | 0.1308 | 0.238 | 5 |
Li4Nb2Co3Ni3O16 (mp-762164) | 0.1438 | 0.046 | 5 |
Li4Ti3V3(FeO8)2 (mp-773674) | 0.1445 | 0.042 | 5 |
Li4Mn3Co3(SbO8)2 (mp-763102) | 0.1321 | 0.052 | 5 |
Li4Nb2Fe3Ni3O16 (mp-762913) | 0.1468 | 0.190 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6863 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6732 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6781 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6821 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6827 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv V_pv Sb O |
Final Energy/Atom-6.8464 eV |
Corrected Energy-213.0238 eV
-213.0238 eV = -191.6986 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.0886 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)