Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.340 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. |
Density3.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + Li2O + LiF |
Band Gap1.140 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 MauguinPc [7] |
HallP 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%)
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 1 1> | 173.2 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 146.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 151.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 0> | 155.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 229.0 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 227.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 215.8 |
AlN (mp-661) | <1 1 1> | <1 1 -1> | 229.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 310.3 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 229.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 180.8 |
GaN (mp-804) | <1 1 0> | <1 1 -1> | 229.0 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 277.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 246.7 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 146.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 195.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 244.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 215.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 232.7 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 227.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 277.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 154.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 152.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 310.3 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 229.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 232.7 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 310.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 1> | 270.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 -1> | 229.0 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 75.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 229.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 -1> | 229.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 229.0 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 288.7 |
CdS (mp-672) | <0 0 1> | <0 1 1> | 231.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 232.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 97.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 151.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 310.3 |
TePb (mp-19717) | <1 1 0> | <1 1 -1> | 305.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 154.2 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 92.5 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 301.4 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 246.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 155.1 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 277.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 180.8 |
Ag (mp-124) | <1 0 0> | <1 0 -1> | 176.0 |
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 |
---|---|---|---|
Li4Mn5O10 (mp-763777) | 0.3507 | 0.052 | 3 |
Li2Mn3O6 (mp-762409) | 0.3520 | 0.069 | 3 |
Li9Mn10O20 (mp-780186) | 0.3400 | 0.039 | 3 |
Li6Hf2O7 (mp-770805) | 0.3349 | 0.002 | 3 |
Li8Nb2O9 (mp-28030) | 0.3181 | 0.000 | 3 |
Li6Mn2O5F2 (mp-767745) | 0.2937 | 0.076 | 4 |
Li4Ti2Mn3O10 (mp-763669) | 0.2805 | 0.445 | 4 |
Li4Mn5O9F (mp-766866) | 0.3033 | 0.066 | 4 |
Li6Fe2O5F2 (mp-777253) | 0.2978 | 0.308 | 4 |
Li6V2O5F2 (mp-765257) | 0.2823 | 0.253 | 4 |
Cr3N4 (mp-1014365) | 0.5199 | 0.191 | 2 |
Ni5O6 (mp-782702) | 0.5866 | 0.041 | 2 |
Fe15O16 (mp-705551) | 0.5610 | 0.077 | 2 |
PbS (mp-1078696) | 0.5911 | 0.083 | 2 |
Ni5Cl6 (mp-1094110) | 0.5179 | 0.332 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5394 | 0.882 | 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-5.7054 eV |
Corrected Energy-184.9077 eV
-184.9077 eV = -171.1614 eV (uncorrected energy) - 7.0229 eV (MP Anion Correction) - 6.7234 eV (MP Advanced 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)