Final Magnetic Moment4.000 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-2.773 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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3O5 + LiTiCrO4 + V2O3 + Li3VO4 |
Band Gap1.180 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 0 0> | 283.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 113.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 170.1 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.4 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 115.0 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 195.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 251.0 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 195.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 303.4 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 113.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.0 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 170.1 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 340.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 293.2 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 251.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 283.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 283.5 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 182.1 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 251.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 182.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 303.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 1> | 83.7 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 340.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 283.5 |
C (mp-66) | <1 1 0> | <0 0 1> | 182.1 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 283.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 226.8 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 195.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 226.8 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 283.5 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 115.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 340.2 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 283.5 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 230.1 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 293.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 293.2 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 182.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 340.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 182.1 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 242.8 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 56.7 |
Mg (mp-153) | <1 0 1> | <1 1 0> | 113.0 |
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) | 0.1413 | 0.666 | 3 |
LiCr2O4 (mp-771523) | 0.2195 | 0.088 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.2320 | 0.228 | 3 |
LiTi2O4 (mp-776170) | 0.1900 | 0.042 | 3 |
Mn2NiO4 (mp-690543) | 0.2414 | 0.041 | 3 |
Li4Cr3Co5O16 (mp-770878) | 0.1179 | 0.095 | 4 |
Li4V3Fe5O16 (mp-772417) | 0.1289 | 0.077 | 4 |
Li4Ti3V5O16 (mp-777694) | 0.1179 | 0.073 | 4 |
Li4V5Cr3O16 (mp-777002) | 0.0879 | 0.027 | 4 |
Li4Cr3Fe5O16 (mp-772464) | 0.0931 | 0.899 | 4 |
Fe3O4 (mp-715491) | 0.3580 | 0.017 | 2 |
Si3N4 (mp-641539) | 0.3670 | 0.288 | 2 |
Fe3O4 (mp-542433) | 0.3598 | 0.075 | 2 |
Cr3N4 (mp-1014358) | 0.3103 | 0.227 | 2 |
Fe3O4 (mp-650112) | 0.3357 | 0.060 | 2 |
Li4Cr3Fe2Sn3O16 (mp-775748) | 0.1106 | 0.615 | 5 |
Li4Ti3Fe3(CuO8)2 (mp-763962) | 0.1215 | 0.278 | 5 |
Li4Cr3Fe2Co3O16 (mp-763763) | 0.1162 | 0.614 | 5 |
Li4Ti3V3Cr2O16 (mp-773936) | 0.1052 | 0.028 | 5 |
Li4Mn3Cr2Fe3O16 (mp-849471) | 0.1190 | 0.852 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6832 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6715 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6773 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6831 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6806 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVCr: 3.7 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv Cr_pv O |
Final Energy/Atom-7.6651 eV |
Corrected Energy-235.2624 eV
-235.2624 eV = -214.6227 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 9.4030 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)