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. |
Density3.92 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnO2 + Li2MnO3 + Mn3O4 + LiF |
Band Gap0.977 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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 1 -1> | 178.5 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 208.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.4 |
AlN (mp-661) | <1 0 0> | <0 1 -1> | 79.6 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 286.9 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 278.6 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 318.4 |
CeO2 (mp-20194) | <1 0 0> | <0 1 -1> | 119.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 191.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 -1> | 238.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 276.3 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 278.6 |
BaF2 (mp-1029) | <1 1 1> | <0 1 0> | 277.8 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 208.4 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 82.0 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 273.2 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 119.0 |
GaN (mp-804) | <1 1 1> | <0 1 -1> | 119.4 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 158.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 178.5 |
SiO2 (mp-6930) | <1 1 0> | <1 -1 1> | 273.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 277.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 -1> | 119.4 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 -1> | 358.2 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 208.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 277.8 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 -1> | 278.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 -1 0> | 143.6 |
InAs (mp-20305) | <1 0 0> | <1 -1 0> | 335.0 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 324.7 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 327.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 191.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 277.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 191.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 276.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 291.8 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 208.4 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 194.8 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 159.2 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 199.0 |
LiF (mp-1138) | <1 0 0> | <1 -1 -1> | 166.6 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 276.3 |
LiF (mp-1138) | <1 1 1> | <1 0 -1> | 291.8 |
YVO4 (mp-19133) | <1 0 0> | <1 1 -1> | 178.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 327.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 -1> | 178.5 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 158.7 |
TePb (mp-19717) | <1 0 0> | <1 -1 -1> | 222.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 317.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li3(FeO3)2 (mp-765423) | 0.4176 | 0.056 | 3 |
Li2Mn3O6 (mp-762409) | 0.3596 | 0.909 | 3 |
Li9Mn10O20 (mp-780186) | 0.4374 | 0.039 | 3 |
HoAgS2 (mp-18262) | 0.4254 | 0.000 | 3 |
Li2(NiO2)3 (mp-762902) | 0.3811 | 0.154 | 3 |
Li6Mn2O5F2 (mp-767745) | 0.3382 | 0.076 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.3033 | 0.079 | 4 |
Li6V(OF)3 (mp-861486) | 0.3355 | 0.251 | 4 |
Li6Mn(OF)3 (mp-767028) | 0.3249 | 0.088 | 4 |
Li4Mn3(SnO5)2 (mp-763667) | 0.3767 | 0.433 | 4 |
Cr3N4 (mp-1014365) | 0.6058 | 0.268 | 2 |
Ni5O6 (mp-782702) | 0.6104 | 0.041 | 2 |
Fe15O16 (mp-705551) | 0.6398 | 0.077 | 2 |
PbS (mp-1078696) | 0.4708 | 0.083 | 2 |
Ni5Cl6 (mp-1094110) | 0.5674 | 0.120 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6259 | 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-6.6345 eV |
Corrected Energy-141.0401 eV
Uncorrected energy = -126.0551 eV
Composition-based energy adjustment (-0.687 eV/atom x 9.0 atoms) = -6.1830 eV
Composition-based energy adjustment (-0.462 eV/atom x 1.0 atoms) = -0.4620 eV
Composition-based energy adjustment (-1.668 eV/atom x 5.0 atoms) = -8.3400 eV
Corrected energy = -141.0401 eV
|
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)