Final Magnetic Moment20.000 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-2.178 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + Li2MnO3 + Mn3O4 + LiF |
Band Gap0.613 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 MauguinCm [8] |
HallC 2y |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 342.5 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 266.0 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 108.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 162.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 314.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 221.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 310.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 -1> | 310.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 162.1 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 142.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 266.0 |
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 133.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 199.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 271.5 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 310.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 324.1 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 256.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 85.6 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 354.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 283.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 243.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 285.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 162.1 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 314.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 228.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 57.1 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 137.6 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 266.0 |
InAs (mp-20305) | <1 1 1> | <1 0 -1> | 133.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 162.1 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 142.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 81.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 114.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 324.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 314.0 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 202.6 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 228.3 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 202.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 202.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 114.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 142.7 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 88.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 271.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 -1> | 266.0 |
Te2W (mp-22693) | <1 1 0> | <1 0 -1> | 221.6 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 137.6 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 142.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 342.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 -1> | 221.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 266.0 |
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 |
---|---|---|---|
Li2Mn3O6 (mp-763779) | 0.4161 | 0.120 | 3 |
Li8(NiO2)11 (mp-762677) | 0.4231 | 0.059 | 3 |
Li2(NiO2)3 (mp-762660) | 0.4122 | 0.028 | 3 |
Na8Bi5O14 (mp-773826) | 0.3926 | 0.066 | 3 |
Li6Mo2O7 (mp-690581) | 0.3640 | 0.077 | 3 |
Li8CoNi9O20 (mp-850772) | 0.3986 | 0.028 | 4 |
Li6CoNi9O20 (mp-775263) | 0.4419 | 0.040 | 4 |
Li4Co5O9F (mp-849667) | 0.2741 | 0.149 | 4 |
Li2Mn(CoO3)2 (mp-778337) | 0.4374 | 0.179 | 4 |
Li4Mn3O5F3 (mp-767143) | 0.3377 | 0.095 | 4 |
Cr3N4 (mp-1014365) | 0.6198 | 0.191 | 2 |
Fe15O16 (mp-705551) | 0.4857 | 0.077 | 2 |
Fe32O35 (mp-863766) | 0.5258 | 1.296 | 2 |
Fe3O4 (mp-715614) | 0.6780 | 0.468 | 2 |
Zr3S4 (mp-684749) | 0.6815 | 0.000 | 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-6.6348 eV |
Corrected Energy-140.7866 eV
-140.7866 eV = -126.0618 eV (uncorrected energy) - 8.4043 eV (MP Advanced Correction) - 6.3206 eV (MP Anion Correction)
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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)