Final Magnetic Moment0.383 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-2.345 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.232 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. |
Density4.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiVO2 + MnO |
Band Gap0.847 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 144.0 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 212.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 141.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 240.0 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 212.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 284.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 240.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 284.3 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 312.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 240.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 336.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 144.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 240.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 144.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 271.2 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 284.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 156.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 212.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 212.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 336.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 218.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 208.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 312.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 288.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 336.0 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 208.3 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 312.5 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 336.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 144.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 180.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 312.5 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 283.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 288.0 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 156.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 336.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 260.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 336.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 156.3 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 48.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 336.0 |
Al (mp-134) | <1 1 1> | <0 1 0> | 312.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 156.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 288.0 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 312.5 |
Al (mp-134) | <1 1 0> | <0 1 0> | 208.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 271.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 284.3 |
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 |
---|---|---|---|
Li7Ni9O16 (mp-768059) | 0.1425 | 0.021 | 3 |
Li13Co15O28 (mp-768062) | 0.1567 | 0.085 | 3 |
Li5Mn7O12 (mp-773337) | 0.1543 | 0.042 | 3 |
LiFeO2 (mp-771995) | 0.1361 | 0.027 | 3 |
Li17Ni11O28 (mp-761525) | 0.1562 | 0.006 | 3 |
Li5V5(FeO6)2 (mp-773995) | 0.1101 | 0.051 | 4 |
Li8TiNi7O16 (mp-763974) | 0.1194 | 0.102 | 4 |
Li2AlVO4 (mp-770979) | 0.1345 | 0.025 | 4 |
Li4Ni3O6F (mp-764986) | 0.1326 | 0.062 | 4 |
Li5V5(CoO6)2 (mp-774094) | 0.1357 | 0.372 | 4 |
Te2Au (mp-1662) | 0.3070 | 0.018 | 2 |
NaTe3 (mp-28478) | 0.3648 | 0.000 | 2 |
LiTe3 (mp-27466) | 0.3552 | 0.009 | 2 |
Ga2Te3 (mp-1070116) | 0.4367 | 0.334 | 2 |
Te2Au (mp-567525) | 0.3083 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4006 | 0.139 | 5 |
Sb (mp-632286) | 0.5174 | 0.059 | 1 |
Bi (mp-567379) | 0.6650 | 0.059 | 1 |
Bi (mp-23152) | 0.6484 | 0.000 | 1 |
Te (mp-570459) | 0.4938 | 0.044 | 1 |
Te (mp-105) | 0.5825 | 0.047 | 1 |
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-6.8671 eV |
Corrected Energy-185.0103 eV
-185.0103 eV = -164.8111 eV (uncorrected energy) - 11.7717 eV (MP Advanced Correction) - 8.4275 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)