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-2.419 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.089 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. |
Density3.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiF |
Band Gap1.021 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
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 1 0> | <1 0 0> | 240.7 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 291.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 202.7 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 145.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.4 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 209.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 253.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 304.1 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 240.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 291.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 313.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 101.4 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 261.2 |
LiF (mp-1138) | <1 0 0> | <0 1 1> | 218.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 240.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 240.7 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 209.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 253.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 156.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 101.4 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 156.7 |
GaSe (mp-1943) | <0 0 1> | <0 1 0> | 313.5 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 209.0 |
GaSe (mp-1943) | <1 0 1> | <0 1 0> | 209.0 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 218.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 287.2 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 240.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 107.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 152.1 |
BN (mp-984) | <1 1 1> | <1 1 1> | 238.6 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 156.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 253.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 240.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 287.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 261.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 261.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 152.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 253.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 291.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 253.4 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 291.2 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 214.5 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 261.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 202.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 261.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 304.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 214.5 |
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 |
---|---|---|---|
Li3TaO4 (mp-3151) | 0.3371 | 0.000 | 3 |
Li2CrO3 (mp-770192) | 0.3372 | 0.146 | 3 |
NaSbS2 (mp-557179) | 0.3596 | 0.023 | 3 |
Li3TaO4 (mp-558294) | 0.3696 | 0.001 | 3 |
Li4TeO5 (mp-4804) | 0.3610 | 0.000 | 3 |
Li3VSiO5 (mp-861563) | 0.3195 | 0.147 | 4 |
Li2MnO2F (mp-767056) | 0.2566 | 0.314 | 4 |
Li2MnO2F (mp-767116) | 0.2896 | 0.092 | 4 |
Li5Mn5O9F (mp-767106) | 0.2583 | 0.052 | 4 |
Li2VO2F (mp-764822) | 0.3013 | 0.099 | 4 |
NaTe3 (mp-28478) | 0.5770 | 0.000 | 2 |
Te2Au (mp-571547) | 0.5407 | 0.010 | 2 |
FeO (mp-756436) | 0.6990 | 0.146 | 2 |
BaO (mp-776658) | 0.5374 | 0.019 | 2 |
Te2Au (mp-567525) | 0.6878 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6986 | 0.139 | 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-5.9537 eV |
Corrected Energy-156.9045 eV
Uncorrected energy = -142.8885 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 = -156.9045 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)