material

MgAl2O4
ID:

mp-3536
DOI:

10.17188/1206986

Tags: Spinel Magnesium dialuminium oxide Dialuminium magnesium oxide Magnesium aluminate Dialuminium magnesium tetraoxide Aluminium magnesium oxide (2/1/4) Magnesium dialuminum oxide Magnesium dialuminate

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
NM
Formation Energy / Atom
-3.384 eV

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

Energy Above Hull / Atom
0.000 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
3.46 g/cm3

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

Decomposes To
Stable
Band Gap
5.122 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 22354 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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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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:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
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 GV
106 GPa
Bulk Modulus KV
180 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
180 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
180 GPa
Elastic Anisotropy
1.24
Poisson's Ratio
0.27

Dielectric Properties

Reference for tensor and properties: Methodology
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∞
(electronic contribution)
3.08
Polycrystalline dielectric constant εpoly
(total)
8.48
Refractive Index n
1.75
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
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
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

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP 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

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 24492
  • 39162
  • 24766
  • 39163
  • 162259
  • 182859
  • 167484
  • 290115
  • 39164
  • 79000
  • 31375
  • 185608
  • 31376
  • 26845
  • 56116
  • 31373
  • 26846
  • 52388
  • 201174
  • 161055
  • 86506
  • 39161
  • 657031
  • 40030
  • 172280
  • 655149
  • 157768
  • 22354
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User remarks:
  • Magnesium dialuminium oxide

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)