Final Magnetic Moment21.006 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 / Atom0.090 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. |
Density3.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi4Ti5O12 + Li3VO4 + Ti2FeO5 + Fe2O3 + TiO2 |
Band Gap1.627 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> | 245.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 245.5 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 245.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 300.0 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 319.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 300.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 109.1 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 300.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 190.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 327.3 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 300.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 327.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 354.6 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 225.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 190.9 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 81.8 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 225.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 327.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.0 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 300.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 327.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 160.0 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 354.6 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 225.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.8 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 150.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 218.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 272.8 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 245.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 354.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 327.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 300.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 245.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 245.5 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 245.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 245.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 218.2 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 150.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 218.2 |
BN (mp-984) | <1 1 0> | <0 1 1> | 239.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 225.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 225.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.9 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 245.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 245.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 327.3 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.8 |
Al (mp-134) | <1 1 0> | <0 1 0> | 300.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 300.7 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 354.6 |
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) | 0.5448 | 0.097 | 3 |
Li4(FeO2)9 (mp-771396) | 0.5220 | 0.113 | 3 |
Ca(CuO2)2 (mvc-7250) | 0.5591 | 0.289 | 3 |
Mg(CoO2)4 (mvc-13236) | 0.5460 | 0.125 | 3 |
Mg(CoO2)4 (mvc-12565) | 0.5508 | 0.125 | 3 |
Li4Ti5Mn4O18 (mp-767917) | 0.2512 | 0.069 | 4 |
Li4V5(Fe2O9)2 (mp-775660) | 0.2484 | 0.088 | 4 |
Li4Ti4Mn5O18 (mp-769512) | 0.2143 | 0.064 | 4 |
Li4Ti2V7O18 (mp-769491) | 0.3515 | 0.083 | 4 |
Li4Ti4Cr5O18 (mp-861696) | 0.3677 | 0.103 | 4 |
In6S7 (mp-555853) | 0.7278 | 0.008 | 2 |
Li4Ti4MnCr4O18 (mp-769442) | 0.2818 | 0.092 | 5 |
Li4Ti4Cr(Fe2O9)2 (mp-769457) | 0.1049 | 0.111 | 5 |
Li4Ti4Mn(Fe2O9)2 (mp-769443) | 0.1948 | 0.087 | 5 |
Li4Ti3V2(Fe2O9)2 (mp-770942) | 0.1336 | 0.095 | 5 |
Li4Ti2V3(Fe2O9)2 (mp-771064) | 0.1558 | 0.094 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Ti_pv V_pv Fe_pv O |
Final Energy/Atom-7.3258 eV |
Corrected Energy-500.3789 eV
Uncorrected energy = -454.1989 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.700 eV/atom x 2.0 atoms) = -3.4000 eV
Composition-based energy adjustment (-2.256 eV/atom x 8.0 atoms) = -18.0480 eV
Corrected energy = -500.3789 eV
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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)