Final Magnetic Moment10.981 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-2.081 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.042 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. |
Density3.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi11Mn13O32 + Li2MnO3 + O2 |
Band Gap0.000 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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) | <0 0 1> | <0 0 1> | 260.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 174.0 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 270.3 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 302.8 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 326.2 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 152.2 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 291.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 347.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 279.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 195.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 -1> | 167.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 65.2 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 270.3 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 252.3 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 223.2 |
GaN (mp-804) | <1 0 1> | <1 -1 0> | 242.2 |
GaN (mp-804) | <1 1 0> | <1 -1 0> | 339.1 |
GaN (mp-804) | <1 1 1> | <1 -1 1> | 159.4 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 152.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 339.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 282.7 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 21.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 302.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 108.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 334.8 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 -1> | 250.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 168.3 |
InAs (mp-20305) | <1 0 0> | <1 -1 1> | 265.6 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 291.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 347.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 260.9 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 65.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 87.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 195.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 223.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 252.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 291.3 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 239.2 |
LiF (mp-1138) | <1 0 0> | <1 -1 0> | 290.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 193.8 |
Te2W (mp-22693) | <0 1 0> | <1 1 -1> | 167.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 347.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 87.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 279.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 270.3 |
TePb (mp-19717) | <1 0 0> | <1 -1 1> | 318.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 260.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 282.7 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 282.7 |
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 |
---|---|---|---|
Li13Mn8O24 (mp-762408) | 0.2155 | 0.057 | 3 |
Li4Ni7O12 (mp-997521) | 0.2344 | 0.060 | 3 |
Li4(NiO2)5 (mp-763806) | 0.2276 | 0.133 | 3 |
Li8Fe2O9 (mp-773577) | 0.2329 | 0.178 | 3 |
Li6Cr5O12 (mp-781691) | 0.2216 | 0.268 | 3 |
Li4Mn2Ni3O10 (mp-762854) | 0.1870 | 0.075 | 4 |
Li4Co2Ni3O10 (mp-779900) | 0.2412 | 0.245 | 4 |
Li3MgNi3O8 (mp-772324) | 0.2092 | 0.065 | 4 |
Li4Ti2Fe5O12 (mp-762689) | 0.2447 | 0.429 | 4 |
Li4Mn2Co5O12 (mp-774397) | 0.1709 | 0.546 | 4 |
Ti10O11 (mp-684733) | 0.3181 | 0.146 | 2 |
Fe10O11 (mp-764330) | 0.3021 | 0.057 | 2 |
Fe8O9 (mp-763787) | 0.3238 | 0.063 | 2 |
Fe9O10 (mp-763441) | 0.3293 | 0.350 | 2 |
Fe23O25 (mp-705553) | 0.3236 | 0.051 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3092 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O |
Final Energy/Atom-6.1785 eV |
Corrected Energy-157.2552 eV
-157.2552 eV = -142.1044 eV (uncorrected energy) - 8.4275 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)