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-3.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.031 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. |
Density3.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgAl2O4 |
Band Gap3.707 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <0 0 1> | 231.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 115.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 173.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 289.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 193.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 115.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 289.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 115.6 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 57.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 191.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 289.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.2 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 231.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 57.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 57.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 115.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 57.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 191.1 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 231.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 289.0 |
C (mp-66) | <1 1 1> | <0 0 1> | 173.4 |
GdScO3 (mp-5690) | <1 0 0> | <0 0 1> | 231.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 173.4 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 193.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 115.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 115.6 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 115.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 289.0 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 191.1 |
TbScO3 (mp-31119) | <1 0 0> | <0 0 1> | 231.2 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 173.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 173.4 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 289.0 |
TeO2 (mp-2125) | <1 0 0> | <0 0 1> | 289.0 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 231.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 191.1 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 57.8 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 115.6 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 289.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 173.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 191.1 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 289.0 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 115.6 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 173.4 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 57.8 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 289.0 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 231.2 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 57.8 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al2CuO4 (mp-532426) | 0.1004 | 0.073 | 3 |
MgAl2O4 (mp-530748) | 0.0997 | 0.027 | 3 |
Al2CuO4 (mp-530977) | 0.1166 | 0.057 | 3 |
Al2CuO4 (mp-531283) | 0.1225 | 0.062 | 3 |
Al2CuO4 (mp-34728) | 0.1227 | 0.059 | 3 |
Li5Fe7O3F13 (mp-851009) | 0.1667 | 0.053 | 4 |
Li3Mg2Fe19O32 (mp-771996) | 0.1782 | 0.067 | 4 |
Li3MgV8O16 (mp-771733) | 0.1782 | 0.023 | 4 |
LiZnFe7O12 (mp-771267) | 0.1844 | 0.068 | 4 |
Li3Zn2Fe19O32 (mp-771170) | 0.1820 | 0.067 | 4 |
Fe3O4 (mp-715491) | 0.2824 | 0.015 | 2 |
Fe3O4 (mp-542433) | 0.2825 | 0.072 | 2 |
Fe3O4 (mp-650112) | 0.2557 | 0.057 | 2 |
Fe3O4 (mp-715558) | 0.2897 | 0.076 | 2 |
Fe3O4 (mp-715811) | 0.2942 | 0.076 | 2 |
Li4Ti3Cr3(SnO8)2 (mp-776780) | 0.2187 | 0.029 | 5 |
Li4Al3Cr3(SbO8)2 (mp-770625) | 0.2170 | 0.003 | 5 |
Li4Ti3Cr3(WO8)2 (mp-773537) | 0.2196 | 0.043 | 5 |
Li4Cr3Fe3(TeO8)2 (mp-773518) | 0.2217 | 0.868 | 5 |
Li4Nb3V3(SnO8)2 (mp-767976) | 0.2043 | 0.098 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6809 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6683 | 0.015 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6735 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6769 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.6793 | 0.661 | 6 |
Explore more synthesis descriptions for materials of composition MgAl2O4.
Text computed by synthesisproject.org.
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Al O |
Final Energy/Atom-7.0764 eV |
Corrected Energy-732.8200 eV
-732.8200 eV = -693.4918 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)
|
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)