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-2.415 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.092 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. |
Density3.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + LiF |
Band Gap0.942 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/c [15] |
Hall-C 2yc |
Point Group2/m |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 0> | 304.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 253.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 253.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 202.8 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 231.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 231.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 277.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 138.6 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 277.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 184.8 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 205.8 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 202.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 86.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 253.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 323.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 323.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 323.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 138.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 260.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 173.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 207.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 231.0 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 277.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 260.0 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 231.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 323.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 253.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 231.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 100.4 |
CdS (mp-672) | <1 1 1> | <0 1 1> | 205.8 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 253.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 138.6 |
GaSe (mp-1943) | <1 0 0> | <0 1 0> | 202.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 274.4 |
BN (mp-984) | <1 1 0> | <0 0 1> | 138.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 138.6 |
LiNbO3 (mp-3731) | <1 1 1> | <1 0 0> | 260.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 277.2 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 274.4 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 277.2 |
Al (mp-134) | <1 1 0> | <0 1 0> | 253.5 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 202.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 138.6 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 205.8 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 46.2 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 253.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 46.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 274.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 323.4 |
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 |
---|---|---|---|
LiMnO2 (mp-772021) | 0.2768 | 0.050 | 3 |
LiMnO2 (mp-767340) | 0.2621 | 0.138 | 3 |
Li2CrO3 (mp-770192) | 0.2658 | 0.146 | 3 |
Li7Co5O12 (mp-773208) | 0.3051 | 0.105 | 3 |
NaYbO2 (mp-756878) | 0.2997 | 0.098 | 3 |
Li2TiFe2O5 (mp-775791) | 0.2318 | 0.453 | 4 |
Li2VO2F (mp-861538) | 0.2826 | 0.187 | 4 |
Li2MnO2F (mp-767056) | 0.1563 | 0.314 | 4 |
Li2MnO2F (mp-767025) | 0.2623 | 0.090 | 4 |
Li4MnO2F3 (mp-765313) | 0.2575 | 0.096 | 4 |
NaTe3 (mp-28478) | 0.4419 | 0.000 | 2 |
Te2Au (mp-571547) | 0.6025 | 0.010 | 2 |
FeO (mp-756436) | 0.6266 | 0.146 | 2 |
BaO (mp-776658) | 0.5321 | 0.019 | 2 |
Te2Au (mp-567525) | 0.5669 | 0.018 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6294 | 0.139 | 5 |
Te (mp-570459) | 0.7007 | 0.044 | 1 |
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-5.9499 eV |
Corrected Energy-156.8148 eV
Uncorrected energy = -142.7988 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 = -156.8148 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)