material

MgAl2O4
ID:

mp-531340
DOI:

10.17188/1263319

Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-3.357 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.031 eV

The 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.

Density
3.47 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
MgAl2O4
Band Gap
3.378 eV

In 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.

Space Group

Hermann Mauguin
Cm [8]
Hall
C 2y
Point Group
m
Crystal System
monoclinic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

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3 eV
FWHM: 0 eV

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Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

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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Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2CuO4 (mp-532426) 0.1004 0.068 3
MgAl2O4 (mp-530748) 0.0997 0.027 3
Al2CuO4 (mp-530977) 0.1166 0.059 3
Al2CuO4 (mp-531283) 0.1225 0.064 3
Al2CuO4 (mp-34728) 0.1227 0.061 3
Li5Fe7O3F13 (mp-851009) 0.1667 0.047 4
Li3Mg2Fe19O32 (mp-771996) 0.1782 0.049 4
Li3MgV8O16 (mp-771733) 0.1782 0.035 4
LiZnFe7O12 (mp-771267) 0.1844 0.054 4
Li3Zn2Fe19O32 (mp-771170) 0.1820 0.065 4
Fe3O4 (mp-715491) 0.2824 0.020 2
Fe3O4 (mp-542433) 0.2825 0.055 2
Fe3O4 (mp-650112) 0.2557 0.041 2
Fe3O4 (mp-715558) 0.2897 0.018 2
Fe3O4 (mp-715811) 0.2942 0.018 2
Li4Ti3Cr3(SnO8)2 (mp-776780) 0.2187 0.027 5
Li4Al3Cr3(SbO8)2 (mp-770625) 0.2170 0.003 5
Li4Ti3Cr3(WO8)2 (mp-773537) 0.2196 0.042 5
Li4Cr3Fe3(TeO8)2 (mp-773518) 0.2217 0.024 5
Li4Nb3V3(SnO8)2 (mp-767976) 0.2043 0.096 5
Li3MnFeCo(PO4)3 (mp-764931) 0.6809 0.015 6
Li3MnFeCo(PO4)3 (mp-764809) 0.6683 0.030 6
Li3MnFeCo(PO4)3 (mp-764869) 0.6735 0.015 6
Li3MnFeCo(PO4)3 (mp-764969) 0.6769 0.062 6
Li3MnFeCo(PO4)3 (mp-764870) 0.6793 0.012 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-007-1546-5
MgO-rich MgAl2O4 spinel was prepared by adopting solid-state reaction of commercially available sintered seawater magnesia and -alumina. Starting materials were mixed in weight ratio (Al2O3: MgO) of [...]
10.1016/j.apcata.2007.09.002
MgAl2O4 was prepared by a solid phase reaction between MgO (purity 99.9955%) and -Al2O3 (purity 99.9%). The steps involved in the preparation of the support were (i) an intimate mixture of the reacta [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition MgAl2O4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Mg_pv O
Final Energy/Atom
-7.0764 eV
Corrected Energy
-732.8191 eV
-732.8191 eV = -693.4909 eV (uncorrected energy) - 39.3282 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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User remarks:
  • Ordering of Disordered Crystal

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)