Final Magnetic Moment15.002 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-2.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.079 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + MnF2 + LiF |
Band Gap2.170 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 MauguinPmn21 [31] |
HallP 2ac 2 |
Point Groupmm2 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 360.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 210.0 |
Al (mp-134) | <1 1 0> | <0 0 1> | 90.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 330.0 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 360.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 1> | 132.2 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 90.0 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 270.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 140.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 140.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 150.0 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 132.2 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 240.0 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 240.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 330.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 150.0 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 150.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 330.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 330.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 180.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 240.0 |
C (mp-66) | <1 1 0> | <0 0 1> | 300.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 90.0 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 330.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 360.0 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 120.0 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 270.0 |
Mg (mp-153) | <1 1 0> | <0 1 0> | 257.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 330.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 270.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 240.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 210.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 360.0 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 257.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 330.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 270.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 90.0 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 270.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 1 0> | 190.3 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 270.0 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 210.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 90.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 120.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 270.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 30.0 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 270.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 360.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 210.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 330.0 |
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 |
---|---|---|---|
Cu2OF2 (mp-760190) | 0.5400 | 0.078 | 3 |
Cd4Bi2O7 (mp-685907) | 0.5400 | 0.139 | 3 |
Li3FeF6 (mp-778250) | 0.5290 | 0.223 | 3 |
Li3VF6 (mp-776733) | 0.5518 | 0.021 | 3 |
Li4CoO4 (mp-763311) | 0.5991 | 0.091 | 3 |
Li3CrSi2O7 (mp-762312) | 0.6051 | 0.132 | 4 |
Li2Mn4OF8 (mp-764793) | 0.6056 | 0.087 | 4 |
Li3VSi2O7 (mp-767270) | 0.6034 | 0.046 | 4 |
Mg4Sn5(TeO6)3 (mvc-2780) | 0.5307 | 0.267 | 4 |
Zn4Sn5(TeO6)3 (mvc-2836) | 0.5258 | 0.205 | 4 |
Mn2O3 (mp-771717) | 0.6940 | 0.088 | 2 |
Fe2O3 (mp-628327) | 0.7446 | 0.749 | 2 |
V2O3 (mp-776688) | 0.6952 | 0.087 | 2 |
Li4Ti4Mn(Co2O9)2 (mp-769441) | 0.7323 | 0.173 | 5 |
Ti13Al4Si2(SbO14)2 (mvc-9081) | 0.5108 | 0.385 | 5 |
Al4Cu13Si2(SbO14)2 (mvc-9133) | 0.7223 | 0.102 | 5 |
Al4V13Si2(SbO14)2 (mvc-9791) | 0.7088 | 0.202 | 5 |
Y4Ti13Si2(SbO14)2 (mvc-9261) | 0.7037 | 0.397 | 5 |
Sr2Er2Al3Si5N11O3 (mp-685002) | 0.7066 | 0.448 | 6 |
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-5.7376 eV |
Corrected Energy-404.7565 eV
Uncorrected energy = -367.2085 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Composition-based energy adjustment (-0.462 eV/atom x 32.0 atoms) = -14.7840 eV
Composition-based energy adjustment (-1.668 eV/atom x 12.0 atoms) = -20.0160 eV
Corrected energy = -404.7565 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)