Final Magnetic Moment8.000 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-2.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.074 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnF4 + MnO2 + MnF2 + LiF |
Band Gap1.504 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 100.6 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 232.7 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 161.5 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 279.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 53.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 100.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 269.1 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 155.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 276.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 215.3 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 223.4 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 276.5 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 322.9 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 279.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 161.5 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 279.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 111.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 161.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 276.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 269.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 161.5 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 201.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 279.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 201.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 269.1 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 184.4 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 335.1 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 215.3 |
BN (mp-984) | <0 0 1> | <0 1 0> | 223.4 |
BN (mp-984) | <1 0 1> | <0 1 0> | 335.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 223.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 201.3 |
MoS2 (mp-1434) | <1 0 1> | <0 1 1> | 215.6 |
Al (mp-134) | <1 0 0> | <0 1 0> | 111.7 |
Al (mp-134) | <1 1 0> | <1 0 0> | 161.5 |
Al (mp-134) | <1 1 1> | <0 0 1> | 276.5 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 310.2 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 -1> | 230.2 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 0> | 232.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 269.1 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 184.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 161.5 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 215.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 215.3 |
MgO (mp-1265) | <1 0 0> | <0 1 0> | 335.1 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 335.1 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 269.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 276.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 -1> | 100.6 |
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 |
---|---|---|---|
V2CuO6 (mp-741706) | 0.5610 | 0.004 | 3 |
LiCu2F7 (mp-760353) | 0.6871 | 0.112 | 3 |
Li2CuF5 (mp-760798) | 0.7223 | 0.071 | 3 |
CuTe2O5 (mp-27548) | 0.5938 | 0.027 | 3 |
Sb2MoO6 (mp-565786) | 0.7148 | 0.045 | 3 |
Li2V2O5F2 (mp-765933) | 0.7214 | 0.065 | 4 |
LiVOF3 (mp-765498) | 0.6923 | 0.071 | 4 |
Ca2Nb2CrO8 (mvc-546) | 0.7202 | 0.210 | 4 |
Al4C3 (mp-743752) | 0.6824 | 0.585 | 2 |
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-5.6367 eV |
Corrected Energy-137.5970 eV
Uncorrected energy = -124.0070 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 12.0 atoms) = -5.5440 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Corrected energy = -137.5970 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)