Final Magnetic Moment9.000 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-2.046 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density4.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMnSbO4 + Li3SbO4 + Mn3O4 |
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 MauguinCmce [64] |
Hall-C 2bc 2 |
Point Groupmmm |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 51.1 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 287.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 153.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 51.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 94.3 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 107.3 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 110.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 57.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 153.4 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 172.2 |
GaAs (mp-2534) | <1 1 1> | <0 1 1> | 230.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 230.6 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 57.4 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 153.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 57.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 255.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 287.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 255.6 |
KCl (mp-23193) | <1 1 1> | <1 0 0> | 282.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 229.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 229.6 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 306.7 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 229.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 229.6 |
ZnSe (mp-1190) | <1 1 1> | <0 1 1> | 230.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 255.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 0> | 114.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 204.5 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 287.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 287.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 230.6 |
YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 172.2 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 255.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 306.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 153.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 220.8 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 204.5 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 255.6 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 287.1 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 51.1 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 204.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 282.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 287.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 229.6 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 0> | 229.6 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 306.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 94.3 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 282.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 255.6 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 287.1 |
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 |
---|---|---|---|
Li2Cr3O6 (mp-771534) | 0.5020 | 0.098 | 3 |
Li5Fe5O12 (mp-771687) | 0.5426 | 0.092 | 3 |
LiFeF3 (mp-764373) | 0.5240 | 0.092 | 3 |
Li2Mn3O6 (mp-773276) | 0.5092 | 0.098 | 3 |
Li2(NiO2)3 (mp-773252) | 0.4835 | 0.241 | 3 |
Li2Co2SiO6 (mp-763534) | 0.3146 | 0.141 | 4 |
Li4Mn5SnO12 (mp-769798) | 0.3104 | 0.089 | 4 |
Li2Mn2SnO6 (mp-771933) | 0.2172 | 0.050 | 4 |
Li2Fe(NiO3)2 (mp-771806) | 0.3111 | 0.093 | 4 |
Li2TiMn2O6 (mp-776053) | 0.1948 | 0.072 | 4 |
V23Se40 (mp-685047) | 0.7325 | 0.032 | 2 |
In6Se7 (mp-567596) | 0.7061 | 0.042 | 2 |
In6S7 (mp-555853) | 0.6814 | 0.008 | 2 |
Li4Ti4V4NiO18 (mp-769451) | 0.6611 | 0.082 | 5 |
Li4Ti4MnCr4O18 (mp-769442) | 0.6599 | 0.092 | 5 |
Li4Ti4V4CoO18 (mp-769478) | 0.6760 | 0.092 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.6953 | 0.085 | 5 |
Li4Ti2Fe4(CoO6)3 (mp-776197) | 0.6825 | 0.217 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Sb O |
Final Energy/Atom-6.4447 eV |
Corrected Energy-156.9334 eV
-156.9334 eV = -141.7826 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)