Final Magnetic Moment5.005 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-2.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.055 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 MauguinPbca [61] |
Hall-P 2ac 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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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 258.6 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 121.8 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 243.7 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 86.2 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 121.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 1> | 243.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 243.7 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 86.2 |
LiNbO3 (mp-3731) | <1 1 1> | <0 1 0> | 258.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 258.6 |
Al (mp-134) | <1 0 0> | <0 1 1> | 243.7 |
CdTe (mp-406) | <1 0 0> | <0 1 0> | 86.2 |
CdTe (mp-406) | <1 1 0> | <0 1 1> | 121.8 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 243.7 |
LiTaO3 (mp-3666) | <1 1 0> | <0 1 0> | 258.6 |
LiTaO3 (mp-3666) | <1 1 1> | <0 1 0> | 258.6 |
TiO2 (mp-2657) | <0 0 1> | <0 1 0> | 86.2 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 258.6 |
InP (mp-20351) | <1 0 0> | <0 1 0> | 172.4 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 149.5 |
InSb (mp-20012) | <1 0 0> | <0 1 0> | 86.2 |
InSb (mp-20012) | <1 1 0> | <0 1 1> | 121.8 |
NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 258.6 |
Au (mp-81) | <1 0 0> | <0 1 0> | 86.2 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 243.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 243.7 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 172.4 |
SiC (mp-8062) | <1 1 0> | <0 1 1> | 243.7 |
MgF2 (mp-1249) | <0 0 1> | <0 1 0> | 86.2 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 121.8 |
MgF2 (mp-1249) | <1 0 0> | <0 1 0> | 86.2 |
MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 258.6 |
MgF2 (mp-1249) | <1 1 1> | <0 1 1> | 121.8 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 149.5 |
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 |
---|---|---|---|
Na5GdO4 (mp-780173) | 0.2194 | 0.025 | 3 |
Li5NiO4 (mp-771876) | 0.1233 | 0.000 | 3 |
Na5TlO4 (mp-7652) | 0.1871 | 0.000 | 3 |
Li5CoO4 (mp-765070) | 0.1620 | 0.061 | 3 |
Li5GaO4 (mp-4657) | 0.1055 | 0.000 | 3 |
LiMn3OF5 (mp-767199) | 0.4513 | 0.071 | 4 |
Li2VSi3O8 (mp-767616) | 0.4401 | 0.092 | 4 |
Li2Si3NiO8 (mp-767953) | 0.4677 | 0.076 | 4 |
LiCo3OF5 (mp-850139) | 0.4845 | 0.091 | 4 |
LiFe3OF5 (mp-764579) | 0.4600 | 0.472 | 4 |
Fe2O3 (mp-715572) | 0.4212 | 0.116 | 2 |
Pu2O3 (mp-637224) | 0.4331 | 0.000 | 2 |
Fe2O3 (mp-715276) | 0.4471 | 0.086 | 2 |
V2O3 (mp-716276) | 0.4422 | 0.039 | 2 |
Mg3N2 (mp-1559) | 0.4470 | 0.000 | 2 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.5729 | 0.264 | 5 |
Li4V3Fe3(WO8)2 (mp-770521) | 0.5940 | 0.017 | 5 |
Li4V2Co3Cu3O16 (mp-763156) | 0.5653 | 0.088 | 5 |
Li4V2Co3Ni3O16 (mp-763125) | 0.5819 | 0.119 | 5 |
Li4Mn3V3(WO8)2 (mp-763077) | 0.5669 | 0.038 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O |
Final Energy/Atom-5.3431 eV |
Corrected Energy-471.7865 eV
-471.7865 eV = -427.4492 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 21.8640 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)