Final Magnetic Moment16.000 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-2.746 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToNa4Ti5O12 + Mn2O3 |
Band Gap0.832 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 0 1> | <0 0 1> | 305.2 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 249.7 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 312.0 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 333.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 165.6 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 333.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 305.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 333.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 333.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 360.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 194.2 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 156.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 333.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 55.5 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 305.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 249.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 333.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 222.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 249.7 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 138.7 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 360.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 249.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 166.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 277.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 333.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 249.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 305.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 1> | 248.3 |
Al (mp-134) | <1 1 0> | <0 1 1> | 165.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 312.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 249.7 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 360.7 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 249.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 165.6 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 222.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 249.7 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 249.7 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 305.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 111.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 333.0 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 1> | 248.3 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 1> | 248.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 194.2 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 312.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 165.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 333.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 194.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 165.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 333.0 |
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 |
---|---|---|---|
CaTi4O8 (mvc-12176) | 0.7028 | 0.096 | 3 |
Na4Mn9O18 (mp-1094147) | 0.5813 | 0.006 | 3 |
Ca(CoO2)2 (mvc-12572) | 0.7104 | 0.168 | 3 |
Li4(CoO2)9 (mp-851074) | 0.5491 | 0.082 | 3 |
Mg(CoO2)4 (mvc-12565) | 0.7100 | 0.110 | 3 |
Li4Ti5Mn4O18 (mp-767917) | 0.4682 | 0.068 | 4 |
Li4Ti3(CoO3)6 (mp-769541) | 0.5964 | 0.091 | 4 |
Li4Ti2V7O18 (mp-769491) | 0.5869 | 0.088 | 4 |
Li4Ti4V5O18 (mp-769487) | 0.5981 | 0.081 | 4 |
Li4Ti4Cr5O18 (mp-861696) | 0.5199 | 0.095 | 4 |
Li4Ti4Mn4CoO18 (mp-775678) | 0.5465 | 0.075 | 5 |
Li4Ti4Cr(Fe2O9)2 (mp-769457) | 0.5462 | 0.088 | 5 |
Li4Ti3V2(Fe2O9)2 (mp-770942) | 0.5543 | 0.086 | 5 |
Li4Ti2V3(Fe2O9)2 (mp-771064) | 0.5347 | 0.087 | 5 |
Li4Ti3V2Cr4O18 (mp-776745) | 0.5315 | 0.091 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Na_pv Ti_pv Mn_pv O |
Final Energy/Atom-7.6125 eV |
Corrected Energy-510.7066 eV
-510.7066 eV = -471.9773 eV (uncorrected energy) - 25.2824 eV (MP Anion Correction) - 13.4468 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)