material

Al2CuO4

ID:

mp-27719

DOI:

10.17188/1201912


Tags: High pressure experimental phase Spinel Copper dialuminium oxide

Material Details

Final Magnetic Moment
2.000 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
-2.668 eV

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

Energy Above Hull / Atom
0.063 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
4.44 g/cm3

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

Decomposes To
CuO + Al2O3
Band Gap
0.000 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
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.

Apply Gaussian smoothing:

0 eV
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:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
C (mp-66) <1 0 0> <1 0 0> 0.001 332.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.002 282.3
Ge (mp-32) <1 0 0> <1 0 0> 0.002 66.5
Ge (mp-32) <1 1 0> <1 1 0> 0.002 94.1
WSe2 (mp-1821) <0 0 1> <1 1 1> 0.002 115.2
MoSe2 (mp-1634) <0 0 1> <1 1 1> 0.002 115.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.003 66.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.004 94.1
LiF (mp-1138) <1 1 1> <1 1 1> 0.004 115.2
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.006 282.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.007 66.5
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.007 94.1
MgAl2O4 (mp-3536) <1 1 1> <1 1 1> 0.007 115.2
BN (mp-984) <0 0 1> <1 1 1> 0.010 115.2
WS2 (mp-224) <0 0 1> <1 1 1> 0.019 115.2
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.019 115.2
GaAs (mp-2534) <1 0 0> <1 0 0> 0.022 66.5
GaAs (mp-2534) <1 1 0> <1 1 0> 0.023 94.1
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.027 332.7
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.032 282.3
InSb (mp-20012) <1 1 0> <1 1 0> 0.041 188.2
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.045 66.5
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.049 94.1
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.053 332.7
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.053 133.1
CdTe (mp-406) <1 1 0> <1 1 0> 0.054 188.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.068 266.1
Si (mp-149) <1 0 0> <1 0 0> 0.074 266.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.085 199.6
Mg (mp-153) <1 0 0> <1 1 0> 0.097 282.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.107 133.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.108 199.6
Ni (mp-23) <1 1 0> <1 1 0> 0.115 282.3
BaTiO3 (mp-5986) <1 0 1> <1 1 0> 0.117 94.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.117 94.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.129 133.1
AlN (mp-661) <0 0 1> <1 0 0> 0.138 332.7
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.151 282.3
KCl (mp-23193) <1 0 0> <1 0 0> 0.158 332.7
Cu (mp-30) <1 0 0> <1 0 0> 0.172 66.5
AlN (mp-661) <1 0 1> <1 0 0> 0.174 199.6
NaCl (mp-22862) <1 1 1> <1 0 0> 0.177 332.7
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.181 332.7
BN (mp-984) <1 0 1> <1 0 0> 0.188 266.1
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.197 266.1
ZnO (mp-2133) <1 0 0> <1 0 0> 0.200 266.1
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.210 133.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.211 266.1
Al (mp-134) <1 0 0> <1 0 0> 0.216 66.5
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.224 188.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
210 173 173 0 0 0
173 210 173 0 0 0
173 173 210 0 0 0
0 0 0 79 0 0
0 0 0 0 79 0
0 0 0 0 0 79
Compliance Tensor Sij (10-12Pa-1)
18.8 -8.5 -8.5 0 0 0
-8.5 18.8 -8.5 0 0 0
-8.5 -8.5 18.8 0 0 0
0 0 0 12.7 0 0
0 0 0 0 12.7 0
0 0 0 0 0 12.7
Shear Modulus GV
55 GPa
Bulk Modulus KV
185 GPa
Shear Modulus GR
34 GPa
Bulk Modulus KR
185 GPa
Shear Modulus GVRH
44 GPa
Bulk Modulus KVRH
185 GPa
Elastic Anisotropy
3.04
Poisson's Ratio
0.39

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Al2CdS4 (mp-9993) 0.0089 0.020 3
Al2ZnO4 (mp-2908) 0.0094 0.000 3
Al2CuO4 (mvc-16105) 0.0057 0.063 3
Al2CoO4 (mvc-16211) 0.0075 0.000 3
Al2CoO4 (mp-36447) 0.0076 0.000 3
Li2Cr3FeO8 (mp-774415) 0.1181 0.063 4
Li2CoNi3O8 (mp-761777) 0.1007 0.013 4
LiCoNiO4 (mp-776511) 0.0642 0.000 4
Li2Co3NiO8 (mp-761738) 0.0612 0.012 4
Li2MnFe3O8 (mp-775094) 0.0705 0.278 4
Co3O4 (mp-559191) 0.1006 0.000 2
In3S4 (mp-556597) 0.2453 0.048 2
Co3O4 (mp-18748) 0.0473 0.000 2
Ni3S4 (mp-1050) 0.2976 0.000 2
Sn3N4 (mp-16031) 0.2666 0.000 2
Li4Cr2Fe3Co3O16 (mp-775698) 0.4637 0.131 5
Li4Mn2Fe3Co3O16 (mp-761441) 0.4711 0.081 5
Li14Mn22Cr3Cu3O56 (mp-735790) 0.4350 0.019 5
Li4Mn3Cr3(CuO8)2 (mp-765456) 0.4430 0.066 5
Li4Cr3Cu3(SbO8)2 (mp-783908) 0.4676 0.042 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: O Al Cu_pv
Final Energy/Atom
-6.7436 eV
Corrected Energy
-100.0288 eV
-100.0288 eV = -94.4105 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • High pressure experimental phase
  • Spinel
  • Copper 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)