Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-3.384 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. |
Density3.46 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap5.122 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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.001 | 66.8 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 94.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.001 | 115.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.016 | 66.8 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.016 | 283.2 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.017 | 94.4 |
WSe2 (mp-1821) | <0 0 1> | <1 1 1> | 0.018 | 115.6 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 1> | 0.019 | 115.6 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.021 | 283.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.034 | 267.0 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.038 | 267.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.054 | 66.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.060 | 94.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.064 | 133.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.073 | 283.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.087 | 188.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.089 | 66.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.099 | 94.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.107 | 188.8 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.128 | 188.8 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.156 | 283.2 |
LiAlO2 (mp-3427) | <1 1 1> | <1 0 0> | 0.164 | 267.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.165 | 133.5 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.209 | 200.3 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.216 | 94.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.231 | 267.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.234 | 267.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.237 | 283.2 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | 0.240 | 200.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.242 | 94.4 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.258 | 133.5 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.261 | 200.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.284 | 267.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.287 | 267.0 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.307 | 267.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.351 | 133.5 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.357 | 133.5 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.380 | 94.4 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.383 | 267.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.390 | 267.0 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.424 | 267.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.500 | 94.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.523 | 188.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 0.523 | 283.2 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.525 | 66.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.559 | 267.0 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.583 | 94.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.651 | 133.5 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.652 | 133.5 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.655 | 188.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
252 | 145 | 145 | 0 | 0 | 0 |
145 | 252 | 145 | 0 | 0 | 0 |
145 | 145 | 252 | 0 | 0 | 0 |
0 | 0 | 0 | 142 | 0 | 0 |
0 | 0 | 0 | 0 | 142 | 0 |
0 | 0 | 0 | 0 | 0 | 142 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.9 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 6.9 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 6.9 | 0 | 0 | 0 |
0 | 0 | 0 | 7.1 | 0 | 0 |
0 | 0 | 0 | 0 | 7.1 | 0 |
0 | 0 | 0 | 0 | 0 | 7.1 |
Shear Modulus GV106 GPa |
Bulk Modulus KV180 GPa |
Shear Modulus GR85 GPa |
Bulk Modulus KR180 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH180 GPa |
Elastic Anisotropy1.24 |
Poisson's Ratio0.27 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.08 | -0.00 | 0.00 |
-0.00 | 3.08 | 0.00 |
0.00 | 0.00 | 3.08 |
Dielectric Tensor εij (total) |
||
---|---|---|
8.48 | -0.00 | 0.00 |
-0.00 | 8.48 | 0.00 |
0.00 | 0.00 | 8.48 |
Polycrystalline dielectric constant
εpoly∞
3.08
|
Polycrystalline dielectric constant
εpoly
8.48
|
Refractive Index n1.75 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CdSe4 (mp-3807) | 0.0221 | 0.047 | 3 |
LiMn2O4 (mp-25015) | 0.0222 | 0.047 | 3 |
MnCr2O4 (mp-541022) | 0.0141 | 0.000 | 3 |
Mn(RhO2)2 (mp-566472) | 0.0246 | 0.000 | 3 |
CdIn2O4 (mp-19803) | 0.0232 | 0.000 | 3 |
Li2CoNi3O8 (mp-761777) | 0.0597 | 0.016 | 4 |
Li2MnCo3O8 (mp-761737) | 0.0746 | 0.028 | 4 |
LiCoNiO4 (mp-776511) | 0.0404 | 0.149 | 4 |
Li2Co3NiO8 (mp-761738) | 0.0423 | 0.221 | 4 |
Li2MnFe3O8 (mp-775094) | 0.0430 | 0.095 | 4 |
Co3O4 (mp-559191) | 0.1005 | 0.046 | 2 |
In3S4 (mp-556597) | 0.1971 | 0.042 | 2 |
Co3O4 (mp-18748) | 0.0076 | 0.046 | 2 |
Ni3S4 (mp-1050) | 0.2549 | 0.000 | 2 |
Sn3N4 (mp-16031) | 0.2189 | 0.000 | 2 |
Li4Cr2Fe3Co3O16 (mp-775698) | 0.4383 | 0.897 | 5 |
Li4Mn2Fe3Co3O16 (mp-761441) | 0.4479 | 0.078 | 5 |
Li14Mn22Cr3Cu3O56 (mp-735790) | 0.4059 | 0.014 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.4150 | 0.069 | 5 |
Li4Cr3Cu3(SbO8)2 (mp-783908) | 0.4414 | 0.035 | 5 |
Explore more synthesis descriptions for materials of composition MgAl2O4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff700 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al O |
Final Energy/Atom-7.1079 eV |
Corrected Energy-105.0069 eV
Uncorrected energy = -99.5109 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -105.0069 eV
|
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)