Final Magnetic Moment-0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-0.762 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density4.60 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2Se3 + AlCuSe2 |
Band Gap0.514 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 MauguinF43m [216] |
HallF 4 2 3 |
Point Group43m |
Crystal Systemcubic |
sign indicates spin ↑ ↓
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 195.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 159.7 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 195.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.6 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.7 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 225.8 |
Al (mp-134) | <1 1 1> | <1 1 1> | 195.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 195.6 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 225.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 159.7 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <1 0 0> | 112.9 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.7 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <1 1 1> | 195.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 225.8 |
KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 225.8 |
KP(HO2)2 (mp-23959) | <1 0 0> | <1 0 0> | 112.9 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 225.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 159.7 |
PbSe (mp-2201) | <1 1 1> | <1 1 1> | 195.6 |
Ga2O3 (mp-886) | <1 0 1> | <1 0 0> | 225.8 |
Au (mp-81) | <1 0 0> | <1 0 0> | 225.8 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 159.7 |
CdSe (mp-2691) | <1 1 1> | <1 1 1> | 195.6 |
C (mp-48) | <0 0 1> | <1 0 0> | 225.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 112.9 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 112.9 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 159.7 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 112.9 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 159.7 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 159.7 |
GaSb (mp-1156) | <1 1 1> | <1 1 1> | 195.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 225.8 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 159.7 |
ZnTe (mp-2176) | <1 1 1> | <1 1 1> | 195.6 |
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 |
---|---|---|---|
LiZn4Fe13O24 (mp-769606) | 0.2950 | 0.075 | 4 |
Li3Zn2Fe19O32 (mp-771170) | 0.2618 | 0.065 | 4 |
LiZnFe7O12 (mp-771267) | 0.2654 | 0.054 | 4 |
LiZn6Fe17O32 (mp-771348) | 0.2896 | 0.106 | 4 |
LiZn2Fe9O16 (mp-773576) | 0.2826 | 0.065 | 4 |
Fe3O4 (mp-715558) | 0.3668 | 0.014 | 2 |
Fe3O4 (mp-716052) | 0.3409 | 0.013 | 2 |
Fe3O4 (mp-31770) | 0.3673 | 0.016 | 2 |
Fe3O4 (mp-19306) | 0.3697 | 0.000 | 2 |
Fe3O4 (mp-542433) | 0.3267 | 0.051 | 2 |
Al5CuSe8 (mvc-16102) | 0.0000 | 0.020 | 3 |
Al5CuS8 (mvc-16094) | 0.0116 | 0.001 | 3 |
In5CuS8 (mp-674514) | 0.1402 | 0.016 | 3 |
V2ZnS4 (mvc-14772) | 0.1901 | 0.095 | 3 |
Al5CuS8 (mp-35267) | 0.0116 | 0.000 | 3 |
Li4Mn3Co3(NiO8)2 (mp-762156) | 0.3697 | 0.036 | 5 |
Li4Ti3Co3(NiO8)2 (mp-763517) | 0.3940 | 0.057 | 5 |
Li4Cr3Co3(NiO8)2 (mp-763597) | 0.3692 | 0.071 | 5 |
Li4Fe3Co3(NiO8)2 (mp-764308) | 0.3921 | 0.053 | 5 |
Li4Mn3Fe3(NiO8)2 (mp-769561) | 0.3759 | 0.065 | 5 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.5394 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.5357 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.5378 | 0.062 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.5394 | 0.012 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.5343 | 0.015 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points10 |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv Se |
Final Energy/Atom-4.3871 eV |
Corrected Energy-61.4199 eV
-61.4199 eV = -61.4199 eV (uncorrected energy)
|
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)