Final Magnetic Moment0.005 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.329 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.071 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. |
Density3.94 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + Li3VO4 + MnO |
Band Gap0.818 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 [2] |
Hall-P 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 127.9 |
AlN (mp-661) | <1 0 0> | <1 1 1> | 78.4 |
AlN (mp-661) | <1 0 1> | <0 1 -1> | 277.7 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 119.0 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 200.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 205.1 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 119.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 235.0 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 277.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 277.7 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 118.6 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 119.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 237.2 |
BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 319.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 276.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 241.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 200.9 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 118.6 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 270.4 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 276.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 133.5 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 197.7 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 316.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 158.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 321.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 205.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 276.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.5 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 277.7 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 165.4 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 321.5 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 277.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 142.9 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 333.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 281.3 |
CdS (mp-672) | <1 0 0> | <0 1 -1> | 198.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 -1 0> | 333.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 272.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 187.0 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 333.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 213.7 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 176.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 133.5 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 198.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 267.1 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 317.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 320.5 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 316.3 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 220.5 |
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 |
---|---|---|---|
Li3SbO4 (mp-5769) | 0.3288 | 0.000 | 3 |
NaErO2 (mp-5586) | 0.3330 | 0.000 | 3 |
Li2CrO3 (mp-770192) | 0.2949 | 0.054 | 3 |
NaHoO2 (mp-755617) | 0.3130 | 0.000 | 3 |
NaLaO2 (mp-755015) | 0.2878 | 0.024 | 3 |
Li5Co3(NiO5)2 (mp-771437) | 0.2874 | 0.097 | 4 |
Li3VSiO5 (mp-861563) | 0.2880 | 0.097 | 4 |
Li2MnO2F (mp-767124) | 0.3225 | 0.089 | 4 |
Li5Ni3(SbO5)2 (mp-773234) | 0.2905 | 0.099 | 4 |
Li3Mn2VO6 (mp-772057) | 0.3161 | 0.076 | 4 |
NaTe3 (mp-28478) | 0.4931 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6073 | 0.010 | 2 |
BaO (mp-776658) | 0.5605 | 0.019 | 2 |
Te2Au (mp-567525) | 0.7078 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6918 | 0.005 | 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 O |
Final Energy/Atom-6.7877 eV |
Corrected Energy-302.3700 eV
-302.3700 eV = -271.5088 eV (uncorrected energy) - 16.8154 eV (MP Advanced Correction) - 14.0458 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)