Final Magnetic Moment17.000 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-2.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.085 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + Li2Ti3MnO8 + Mn3O4 + Li3VO4 + TiO2 |
Band Gap0.848 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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 239.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 292.7 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 292.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 292.7 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 319.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 345.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 186.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 239.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 154.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 319.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.3 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 292.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 345.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 163.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 212.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 159.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 266.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 239.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 345.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 212.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 292.7 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 239.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 372.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.4 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 309.0 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 163.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 266.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 372.5 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 292.7 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 239.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 163.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 79.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 186.2 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 319.3 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 309.0 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 345.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 239.5 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 292.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 239.5 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 154.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 212.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 212.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 345.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 212.9 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 212.9 |
BN (mp-984) | <0 0 1> | <0 0 1> | 239.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 212.9 |
BN (mp-984) | <1 1 0> | <0 1 0> | 231.8 |
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 |
---|---|---|---|
Li4(FeO2)9 (mp-771396) | 0.5096 | 0.121 | 3 |
Mg(MoO2)4 (mvc-253) | 0.5577 | 0.135 | 3 |
Ca(BiO2)4 (mvc-2851) | 0.5574 | 0.115 | 3 |
Zn(MoO2)4 (mvc-3085) | 0.5580 | 0.153 | 3 |
Mg(FeO2)4 (mvc-12639) | 0.5359 | 0.177 | 3 |
Li4Ti5Mn4O18 (mp-767917) | 0.3094 | 0.069 | 4 |
Li4V5(Fe2O9)2 (mp-775660) | 0.2390 | 0.088 | 4 |
Li4Ti3Mn6O18 (mp-769513) | 0.4229 | 0.064 | 4 |
Li4Ti4Mn5O18 (mp-769512) | 0.1527 | 0.064 | 4 |
Li4Ti2V7O18 (mp-769491) | 0.4204 | 0.086 | 4 |
Li4Ti4MnCr4O18 (mp-769442) | 0.3320 | 0.092 | 5 |
Li4Ti4Cr(Fe2O9)2 (mp-769457) | 0.2968 | 0.836 | 5 |
Li4Ti4V(Fe2O9)2 (mp-769453) | 0.2993 | 0.090 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.3156 | 0.087 | 5 |
Li4Ti4VCr4O18 (mp-775391) | 0.3263 | 0.085 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVV: 3.25 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv Mn_pv V_pv O |
Final Energy/Atom-7.6074 eV |
Corrected Energy-513.7499 eV
-513.7499 eV = -471.6566 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 16.8108 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)