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
Unknown
Formation Energy / Atom
-3.359 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

Select an element to display a spectrum averaged over all sites of that element in the structure.

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3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

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

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li5Cr17(SiO16)2 (mp-768009) 0.1681 0.068 4
Li3MgV8O16 (mp-771733) 0.1362 0.035 4
Li5Co7O3F13 (mp-849472) 0.1684 0.047 4
Li2Fe3SnO8 (mp-864004) 0.1622 0.093 4
Li5Mn2Fe17O32 (mp-777733) 0.1750 0.044 4
Fe3O4 (mp-650112) 0.2270 0.037 2
Fe3O4 (mp-715811) 0.3255 0.014 2
Fe3O4 (mp-715558) 0.3276 0.014 2
Fe3O4 (mp-716052) 0.3258 0.013 2
Fe3O4 (mp-542433) 0.2903 0.051 2
Mg(NiO2)2 (mvc-10236) 0.1264 0.035 3
Al2CuO4 (mp-532426) 0.1222 0.068 3
Al2CuO4 (mp-530977) 0.1337 0.058 3
Mn(FeO2)2 (mp-697842) 0.1296 0.075 3
MgAl2O4 (mp-530748) 0.1361 0.026 3
Li4Fe3Co3(CuO8)2 (mp-777062) 0.2050 0.055 5
Li4Mn3Fe3(CuO8)2 (mp-767314) 0.2120 0.054 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.1959 0.022 5
Li4Ti3Co3(NiO8)2 (mp-763517) 0.2182 0.057 5
Li4Cr3Ni2Sn3O16 (mp-775694) 0.2151 0.104 5
Li3MnFeCo(PO4)3 (mp-764707) 0.3917 0.017 6
Li3MnFeCo(PO4)3 (mp-764867) 0.3908 0.015 6
Li3MnFeCo(PO4)3 (mp-764804) 0.3968 0.012 6
Li3MnFeCo(PO4)3 (mp-764969) 0.3885 0.062 6
Li3MnFeCo(PO4)3 (mp-764869) 0.3924 0.015 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
16
U Values
--
Pseudopotentials
VASP PAW: Al Mg_pv O
Final Energy/Atom
-7.0768 eV
Corrected Energy
-732.8554 eV
-732.8554 eV = -693.5272 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)