Final Magnetic Moment18.000 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-2.159 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnVO4 + LiMnSbO4 + Li2V3SbO8 |
Band Gap0.466 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> | 282.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 301.8 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 70.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 234.7 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 167.7 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 268.3 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 268.3 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 276.6 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 181.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 167.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 234.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 306.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 211.6 |
AlN (mp-661) | <0 0 1> | <0 1 -1> | 67.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 167.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 234.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 281.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 209.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 268.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 268.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 241.3 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 301.6 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 283.5 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 211.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 167.7 |
Te2Mo (mp-602) | <1 1 0> | <0 1 1> | 281.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 301.6 |
BN (mp-984) | <0 0 1> | <1 0 0> | 306.3 |
BN (mp-984) | <1 0 0> | <0 0 1> | 167.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 306.3 |
BN (mp-984) | <1 1 1> | <0 1 0> | 301.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 282.1 |
TeO2 (mp-2125) | <1 1 0> | <1 -1 -1> | 283.5 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 183.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 301.8 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 234.7 |
Al (mp-134) | <1 0 0> | <0 1 0> | 241.3 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 276.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 301.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 301.8 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 234.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 167.7 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 241.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 306.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 245.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 306.3 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 245.1 |
C (mp-66) | <1 0 0> | <1 1 -1> | 217.4 |
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 |
---|---|---|---|
Mg(BiO2)2 (mvc-5121) | 0.4212 | 0.129 | 3 |
Ca(MoO2)2 (mvc-6227) | 0.4466 | 0.222 | 3 |
Cu(PtS2)2 (mp-28888) | 0.4047 | 0.000 | 3 |
CaMn2O4 (mvc-10378) | 0.3842 | 0.079 | 3 |
Ca(FeO2)2 (mvc-10385) | 0.4185 | 0.074 | 3 |
Li4Fe5Sb3O16 (mp-770140) | 0.2991 | 0.040 | 4 |
Li4Nb3Fe5O16 (mp-770110) | 0.2722 | 0.077 | 4 |
Li7Nb2Fe3O16 (mp-769877) | 0.3104 | 0.111 | 4 |
Li4Co5Te3O16 (mp-781593) | 0.2640 | 0.096 | 4 |
Li3Mn3O3F5 (mp-766975) | 0.3298 | 0.064 | 4 |
Si3N4 (mp-641539) | 0.6374 | 0.288 | 2 |
FeP4 (mp-27164) | 0.6380 | 0.001 | 2 |
P4Ru (mp-27173) | 0.6045 | 0.000 | 2 |
Ge3N4 (mp-641541) | 0.6090 | 0.208 | 2 |
NiP4 (mp-769108) | 0.6610 | 0.078 | 2 |
Li4Mn3Nb3(FeO8)2 (mp-762415) | 0.1635 | 0.102 | 5 |
Li4Mn3Cr2Sb3O16 (mp-764395) | 0.1300 | 0.073 | 5 |
Li4Mn2Ni3Sb3O16 (mp-767741) | 0.2108 | 0.080 | 5 |
Li4Ti2Fe3Sb3O16 (mp-767243) | 0.1869 | 0.066 | 5 |
Li4Fe2Cu3Sb3O16 (mp-767936) | 0.2204 | 0.082 | 5 |
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-6.6307 eV |
Corrected Energy-205.3026 eV
-205.3026 eV = -185.6594 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 8.4066 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)