Final Magnetic Moment30.000 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-2.099 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density4.35 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiMnO2 |
Band Gap0.000 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 1 0> | 307.7 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 272.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 237.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 -1> | 215.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 272.2 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 139.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 284.1 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 279.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.1 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 256.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 142.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 279.7 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 142.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 153.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 142.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 272.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 219.3 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 332.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 272.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.8 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 205.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 205.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 256.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 256.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 285.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 332.8 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 181.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 142.6 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 285.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 95.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 285.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 332.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 142.6 |
BN (mp-984) | <1 1 0> | <0 1 0> | 256.4 |
BN (mp-984) | <1 1 1> | <0 1 0> | 102.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 47.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 0> | 153.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 285.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 307.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 332.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 205.2 |
Al (mp-134) | <1 1 1> | <0 1 0> | 256.4 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 142.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 237.7 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 -1> | 284.1 |
TeO2 (mp-2125) | <0 1 0> | <0 1 0> | 205.2 |
LiTaO3 (mp-3666) | <1 0 1> | <0 1 0> | 153.9 |
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 |
---|---|---|---|
Li4Ni7O11 (mp-768091) | 0.1498 | 0.031 | 3 |
Li13Co15O28 (mp-768062) | 0.1396 | 0.085 | 3 |
Li19Ni23O42 (mp-698842) | 0.1494 | 0.000 | 3 |
Li9Ni23O32 (mp-698630) | 0.1496 | 0.085 | 3 |
LiNiO2 (mp-850062) | 0.1410 | 0.008 | 3 |
Li5V5(FeO6)2 (mp-773995) | 0.1195 | 0.051 | 4 |
Li5Nb2Co5O12 (mp-770965) | 0.1198 | 0.080 | 4 |
Li5V5(NiO6)2 (mp-775091) | 0.1246 | 0.091 | 4 |
Li5Nb2Fe3O10 (mp-773236) | 0.1357 | 0.061 | 4 |
Li5V5(CoO6)2 (mp-774094) | 0.1251 | 0.372 | 4 |
Te2Au (mp-1662) | 0.3481 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.2748 | 0.009 | 2 |
In2Se3 (mp-1068548) | 0.4020 | 0.530 | 2 |
Sb2Te3 (mp-1080789) | 0.3814 | 0.129 | 2 |
Te2Au (mp-567525) | 0.3716 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4730 | 0.139 | 5 |
Hg (mp-982872) | 0.5790 | 0.020 | 1 |
Sb (mp-632286) | 0.4642 | 0.059 | 1 |
Te (mp-570459) | 0.4667 | 0.044 | 1 |
Te (mp-10654) | 0.6210 | 0.047 | 1 |
Te (mp-105) | 0.4857 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.8017 eV |
Corrected Energy-183.4352 eV
-183.4352 eV = -163.2418 eV (uncorrected energy) - 11.7660 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)