Final Magnetic Moment0.000 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-2.430 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.077 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. |
Density3.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiF |
Band Gap0.857 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 MauguinCmcm [63] |
Hall-C 2c 2 |
Point Group2/m |
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) | <0 0 1> | <0 0 1> | 264.7 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 276.9 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 276.9 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 251.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 226.6 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 90.9 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 272.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 226.9 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 226.6 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 151.3 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 201.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 340.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 227.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 327.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 214.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 121.2 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 226.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 226.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 113.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 45.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 227.1 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 214.3 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 251.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 226.9 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 214.3 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 264.7 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 125.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 302.1 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 272.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 121.2 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 176.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 75.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 226.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 121.2 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 176.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 285.8 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 302.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.9 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 226.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 272.6 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 136.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 262.6 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 227.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 328.2 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 100.7 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 181.9 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 65.6 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 136.3 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 227.1 |
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 |
---|---|---|---|
Li3Fe7O12 (mp-762465) | 0.6150 | 0.107 | 3 |
Li3V7O12 (mp-762285) | 0.5919 | 0.078 | 3 |
Li2BiO3 (mp-753162) | 0.5765 | 0.020 | 3 |
Li2(FeO2)3 (mp-762575) | 0.6000 | 0.072 | 3 |
CaNiO2 (mvc-2936) | 0.6038 | 0.214 | 3 |
Li3Mn5(CoO6)2 (mp-775491) | 0.5604 | 0.105 | 4 |
Li4FeOF5 (mp-775155) | 0.5210 | 0.101 | 4 |
Li4Cr5BiO12 (mp-769781) | 0.5577 | 0.098 | 4 |
Li3Fe5(NiO6)2 (mp-762771) | 0.5690 | 0.077 | 4 |
Li3Mn2V5O12 (mp-762584) | 0.5756 | 0.524 | 4 |
Ni6O7 (mp-767815) | 0.6450 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.5724 | 0.041 | 2 |
V6C5 (mp-28731) | 0.6958 | 0.000 | 2 |
Ni5Cl6 (mp-1094110) | 0.6137 | 0.120 | 2 |
Ni6Cl7 (mp-1022720) | 0.6797 | 0.167 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.7095 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.9653 eV |
Corrected Energy-157.1830 eV
Uncorrected energy = -143.1670 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Composition-based energy adjustment (-0.462 eV/atom x 4.0 atoms) = -1.8480 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -157.1830 eV
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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)