Final Magnetic Moment0.222 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.522 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.341 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. |
Density4.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Al2O3 |
Band Gap0.124 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <0 0 1> | 288.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.5 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 197.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 98.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 138.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.3 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 138.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 160.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 138.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 1> | 197.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 98.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 98.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 296.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 296.8 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 98.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.6 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 296.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.9 |
InAs (mp-20305) | <1 0 0> | <1 0 1> | 296.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 138.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 172.9 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 98.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 57.6 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 115.3 |
BN (mp-984) | <0 0 1> | <0 0 1> | 115.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.3 |
Al (mp-134) | <1 0 0> | <1 0 1> | 98.9 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.3 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 172.9 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 98.9 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 288.2 |
TeO2 (mp-2125) | <1 0 1> | <1 0 0> | 80.2 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 296.8 |
C (mp-66) | <1 1 1> | <0 0 1> | 172.9 |
C (mp-66) | <1 1 0> | <1 0 1> | 197.9 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 138.4 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 1> | 197.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 160.5 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 57.6 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 115.3 |
GaP (mp-2490) | <1 0 0> | <1 0 1> | 296.8 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 296.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 160.5 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 138.4 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 57.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 1> | 197.9 |
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 |
---|---|---|---|
Al5(NiO4)3 (mvc-11911) | 0.1212 | 0.094 | 3 |
Ga11NO15 (mp-676333) | 0.1996 | 0.043 | 3 |
Al10ZnO16 (mp-760795) | 0.2379 | 0.021 | 3 |
Al11NO15 (mp-675682) | 0.1870 | 0.042 | 3 |
MgAl10O16 (mp-757911) | 0.2424 | 0.021 | 3 |
Li4Fe7(OF7)2 (mp-764476) | 0.2755 | 0.093 | 4 |
Li4Co7O3F13 (mp-764264) | 0.2795 | 0.113 | 4 |
Li4Ni7(OF7)2 (mp-859156) | 0.2373 | 0.062 | 4 |
Li4Fe7(OF7)2 (mp-764675) | 0.2507 | 0.413 | 4 |
Li4Co7(OF7)2 (mp-849401) | 0.2779 | 0.147 | 4 |
Fe21O32 (mp-698578) | 0.2847 | 0.195 | 2 |
Al2O3 (mp-759943) | 0.1674 | 0.035 | 2 |
Fe43O64 (mp-705779) | 0.2347 | 0.120 | 2 |
Al2O3 (mp-32570) | 0.1681 | 0.032 | 2 |
Fe2O3 (mp-705773) | 0.2176 | 0.225 | 2 |
Li4Nb3Fe3(SbO8)2 (mp-868012) | 0.5170 | 0.066 | 5 |
Li4Ti3V3(SbO8)2 (mp-762067) | 0.5751 | 0.046 | 5 |
Li4Mn3Cu2Sb3O16 (mp-775072) | 0.5294 | 0.242 | 5 |
Li4Fe3Cu2Sb3O16 (mp-765704) | 0.5518 | 0.103 | 5 |
Li4Nb3Fe3(TeO8)2 (mp-779209) | 0.5741 | 0.118 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Al Fe_pv O |
Final Energy/Atom-6.8659 eV |
Corrected Energy-307.8896 eV
-307.8896 eV = -274.6366 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 16.3980 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)