Final Magnetic Moment0.975 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-2.204 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.445 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi2TiO3 + Mn3O4 |
Band Gap0.856 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 212.6 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 246.3 |
AlN (mp-661) | <1 0 0> | <1 1 -1> | 78.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 321.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 318.9 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 200.6 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 233.0 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 77.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 321.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 265.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 257.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 314.4 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 200.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 246.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 212.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 233.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 147.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 344.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 321.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.8 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 318.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 159.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 -1 1> | 210.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 246.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 257.0 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 265.8 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 200.6 |
CdS (mp-672) | <1 1 1> | <0 1 -1> | 200.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 265.8 |
LiF (mp-1138) | <1 1 0> | <1 -1 1> | 210.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 155.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 265.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 212.6 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 310.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 265.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 257.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 -1> | 235.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.6 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 195.4 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 321.2 |
Bi2Se3 (mp-541837) | <1 0 1> | <0 1 0> | 246.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 159.5 |
BN (mp-984) | <1 1 0> | <0 1 1> | 310.7 |
BN (mp-984) | <1 1 1> | <0 0 1> | 106.3 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 192.7 |
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 |
---|---|---|---|
Li4Mn5O10 (mp-763777) | 0.2916 | 0.052 | 3 |
Li9Mn10O20 (mp-780186) | 0.2653 | 0.039 | 3 |
Li6Mn5O12 (mp-764759) | 0.2561 | 0.046 | 3 |
Li6V5O12 (mp-764771) | 0.2677 | 0.046 | 3 |
Li6Fe5O12 (mp-780188) | 0.2750 | 0.200 | 3 |
Li4Fe3(NiO5)2 (mp-762764) | 0.2506 | 0.297 | 4 |
Li7V4O11F (mp-764844) | 0.2439 | 0.133 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.2805 | 0.079 | 4 |
Li4Mn3(SnO5)2 (mp-763667) | 0.2681 | 0.433 | 4 |
Li4V3Cr2O10 (mp-780925) | 0.2413 | 0.075 | 4 |
Ni6O7 (mp-767815) | 0.6066 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.4992 | 0.041 | 2 |
Fe15O16 (mp-705551) | 0.5837 | 0.077 | 2 |
Te3Au2 (mp-645449) | 0.5953 | 0.035 | 2 |
Ni5Cl6 (mp-1094110) | 0.4286 | 0.332 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5243 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-6.8526 eV |
Corrected Energy-284.5294 eV
-284.5294 eV = -260.3985 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction) - 10.0851 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)