Final Magnetic Moment4.000 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-2.578 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Mn7SiO12 + Li2Si2O5 |
Band Gap0.910 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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 1 1> | <1 0 0> | 251.1 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 125.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 207.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 100.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 276.1 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 142.0 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 56.8 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 157.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 142.0 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 207.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 94.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 284.2 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 170.5 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 170.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 125.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 188.8 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 56.8 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 236.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 94.4 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 150.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 94.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 296.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 94.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 227.4 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 59.3 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 170.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 314.6 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 236.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 1> | 177.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 188.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 251.1 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 47.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 251.1 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 284.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 276.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 31.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 170.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 157.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 220.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 301.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 150.7 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 276.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 100.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 283.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 251.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 331.4 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 301.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 94.4 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 283.1 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 227.5 |
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 |
---|---|---|---|
Mn2CuO4 (mp-690128) | 0.2276 | 0.060 | 3 |
Cd2SnO4 (mp-675857) | 0.2745 | 0.001 | 3 |
Mn2ZnO4 (mvc-6911) | 0.2841 | 0.103 | 3 |
Fe2CuO4 (mp-33546) | 0.2850 | 0.121 | 3 |
LiMnNbO4 (mp-769557) | 0.2674 | 0.080 | 4 |
LiSiNiO4 (mp-761324) | 0.1355 | 0.056 | 4 |
LiMnSnO4 (mp-770037) | 0.2643 | 0.002 | 4 |
LiCuSbO4 (mp-850358) | 0.2278 | 0.041 | 4 |
LiVSiO4 (mp-761613) | 0.2007 | 0.066 | 4 |
P4Ru (mp-27173) | 0.4905 | 0.000 | 2 |
NiP4 (mp-769108) | 0.4877 | 0.078 | 2 |
In3S4 (mp-556597) | 0.4937 | 0.042 | 2 |
Sn3N4 (mp-16031) | 0.4951 | 0.000 | 2 |
Ge3N4 (mp-476) | 0.4992 | 0.109 | 2 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.4398 | 0.061 | 5 |
TaTi9Al3Zn23O48 (mp-686614) | 0.4101 | 0.055 | 5 |
Li4Mn3V3(SnO8)2 (mp-778280) | 0.4385 | 0.187 | 5 |
Li4Cr3Co3(SnO8)2 (mp-778219) | 0.4335 | 0.035 | 5 |
TaTi9Al3Zn23O48 (mp-695545) | 0.4208 | 0.054 | 5 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.7247 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.7303 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.7334 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.7301 | 0.057 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.7339 | 0.466 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Si O |
Final Energy/Atom-7.1204 eV |
Corrected Energy-108.6663 eV
-108.6663 eV = -99.6863 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 3.3617 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)