Final Magnetic Moment15.065 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-2.225 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.051 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. |
Density4.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + FeSnO3 + Li2V3SnO8 + Li3VO4 + SnO2 |
Band Gap1.457 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> | 97.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.4 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 67.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.4 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 177.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 162.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 227.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 162.5 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 118.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 269.7 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 205.0 |
GaN (mp-804) | <1 0 0> | <1 -1 0> | 102.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 130.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 269.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 205.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 195.0 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 259.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 0> | 205.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.4 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 202.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 295.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 357.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.4 |
YVO4 (mp-19133) | <1 0 1> | <1 -1 0> | 205.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.4 |
BN (mp-984) | <0 0 1> | <0 1 0> | 295.6 |
BN (mp-984) | <1 0 0> | <0 0 1> | 357.4 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.4 |
MoS2 (mp-1434) | <1 0 0> | <1 -1 0> | 205.0 |
Al (mp-134) | <1 1 0> | <1 -1 0> | 205.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 162.5 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 236.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.4 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.5 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.4 |
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) | 0.2053 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2383 | 0.088 | 3 |
Mn2GeS4 (mp-621925) | 0.2435 | 0.015 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2311 | 0.228 | 3 |
LiTi2O4 (mp-776170) | 0.2017 | 0.042 | 3 |
Li4V5Sn3O16 (mp-868646) | 0.0738 | 0.038 | 4 |
Li4Cr5Sn3O16 (mp-770671) | 0.1196 | 0.052 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.1526 | 0.027 | 4 |
Li4Nb3V5O16 (mp-772554) | 0.1295 | 0.047 | 4 |
Li4Fe5Sn3O16 (mp-769745) | 0.1279 | 0.074 | 4 |
Si3N4 (mp-641539) | 0.3618 | 0.288 | 2 |
Mn3N4 (mp-1080204) | 0.3506 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.2636 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3527 | 0.060 | 2 |
Fe3O4 (mp-715558) | 0.3650 | 0.785 | 2 |
Li4Fe3Ni2Sn3O16 (mp-775680) | 0.1254 | 0.302 | 5 |
Li4Cr3Fe2Sn3O16 (mp-775748) | 0.0762 | 0.615 | 5 |
Li4Ti3V2Cr3O16 (mp-780134) | 0.1236 | 0.030 | 5 |
Li4V3Cr2Sn3O16 (mp-777461) | 0.0777 | 0.046 | 5 |
Li4Cr2Fe3Sn3O16 (mp-777903) | 0.1143 | 0.912 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6649 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6542 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6587 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6632 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6644 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv V_pv Fe_pv Sn_d O |
Final Energy/Atom-6.5566 eV |
Corrected Energy-205.3337 eV
-205.3337 eV = -183.5850 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.5120 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)