Final Magnetic Moment19.000 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-2.617 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.064 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. |
Density3.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiMn2O4 + Li2Ti3MnO8 + TiO2 |
Band Gap0.693 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 MauguinPbam [55] |
Hall-P 2 2ab |
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) | <1 1 0> | <0 0 1> | 239.1 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.1 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 371.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.3 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 305.5 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 305.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 292.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 305.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 292.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 318.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 292.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 186.0 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 186.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.1 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 305.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 159.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 318.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 318.8 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 345.4 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 305.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 265.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 318.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 161.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 161.7 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 152.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 265.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 239.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 371.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 318.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 345.4 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 239.1 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 152.8 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 212.5 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 152.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 345.4 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 212.5 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 229.1 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 212.5 |
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 |
---|---|---|---|
Mn5(OF3)2 (mp-861713) | 0.5346 | 0.097 | 3 |
Li4(FeO2)9 (mp-771396) | 0.4995 | 0.121 | 3 |
Mg(MoO2)4 (mvc-253) | 0.5517 | 0.135 | 3 |
Zn(MoO2)4 (mvc-3085) | 0.5506 | 0.153 | 3 |
Mg(FeO2)4 (mvc-12639) | 0.5460 | 0.177 | 3 |
Li4Ti5Mn4O18 (mp-767917) | 0.2195 | 0.069 | 4 |
Li4V5(Fe2O9)2 (mp-775660) | 0.2424 | 0.088 | 4 |
Li4Ti3Mn6O18 (mp-769513) | 0.4137 | 0.064 | 4 |
Li4Ti2V7O18 (mp-769491) | 0.3813 | 0.086 | 4 |
Li4Ti4Cr5O18 (mp-861696) | 0.4385 | 0.103 | 4 |
Li4Ti4Cr(Fe2O9)2 (mp-769457) | 0.2092 | 0.836 | 5 |
Li4Ti4V(Fe2O9)2 (mp-769453) | 0.2143 | 0.090 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.2547 | 0.087 | 5 |
Li4Ti3V2(Fe2O9)2 (mp-770942) | 0.2698 | 0.094 | 5 |
Li4Ti4Mn4VO18 (mp-767926) | 0.1527 | 0.085 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv O |
Final Energy/Atom-7.5542 eV |
Corrected Energy-510.4496 eV
-510.4496 eV = -468.3587 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.8085 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)