Final Magnetic Moment19.100 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-2.246 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.022 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. |
Density4.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe3O4 + Li2V3SnO8 + Li3VO4 + SnO2 + Fe2O3 |
Band Gap0.991 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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 176.2 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 332.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 217.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 332.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.9 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 266.3 |
SiO2 (mp-6930) | <1 0 0> | <1 -1 1> | 333.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 266.3 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.1 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 101.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.2 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 332.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.1 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.9 |
InAs (mp-20305) | <1 1 0> | <1 -1 1> | 266.5 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 280.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 332.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 203.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 199.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 293.7 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.0 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 332.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.6 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 203.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 217.9 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.6 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 280.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 217.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.5 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 212.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 217.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | 235.0 |
BN (mp-984) | <1 1 1> | <1 0 0> | 293.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 332.9 |
MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 203.2 |
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) | 0.1159 | 0.665 | 3 |
LiCr2O4 (mp-771523) | 0.2043 | 0.088 | 3 |
Co7(SbO6)2 (mp-705595) | 0.1884 | 0.000 | 3 |
LiTi2O4 (mp-776170) | 0.1759 | 0.042 | 3 |
Co2SnO4 (mp-706412) | 0.1932 | 0.053 | 3 |
Li4V3Fe5O16 (mp-772417) | 0.1159 | 0.077 | 4 |
Li4Mn5Cr3O16 (mp-772402) | 0.1148 | 0.054 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1071 | 0.073 | 4 |
Li2V3SnO8 (mp-776870) | 0.0879 | 0.000 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.1069 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.2948 | 0.017 | 2 |
Fe3O4 (mp-542433) | 0.3078 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.2786 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.2777 | 0.060 | 2 |
Fe3O4 (mp-716052) | 0.3266 | 0.781 | 2 |
Li4Cr3Fe3(SnO8)2 (mp-775073) | 0.0754 | 1.088 | 5 |
Li4V3Cr3(SnO8)2 (mp-777670) | 0.0650 | 0.000 | 5 |
Li4Fe3Co3(SnO8)2 (mp-793779) | 0.1028 | 0.070 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.1053 | 0.852 | 5 |
Li4Cr3Ni3(SbO8)2 (mp-774232) | 0.1076 | 0.031 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6725 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6611 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6662 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6683 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6701 | 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-6.6373 eV |
Corrected Energy-210.3270 eV
-210.3270 eV = -185.8453 eV (uncorrected energy) - 13.2450 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)