material

AlCuO2

ID:

mp-3748

DOI:

10.17188/1207368


Tags: Copper(I) aluminium oxide Copper(I) phyllo-dioxoaluminate Delafossite R, aluminous

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
-2.429 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
4.98 g/cm3

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

Decomposes To
AlCuO2
Band Gap
1.798 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
R3m [166]
Hall
-R 3 2"
Point Group
3m
Crystal System
trigonal

Band Structure

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

sign indicates spin ↑ ↓

  • 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]
LaF3 (mp-905) <0 0 1> <0 0 1> 0.002 136.2
DyScO3 (mp-31120) <1 0 0> <0 0 1> 0.004 229.3
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.006 193.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.006 28.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.006 28.7
Te2W (mp-22693) <0 0 1> <0 0 1> 0.008 222.2
TbScO3 (mp-31119) <1 0 0> <0 0 1> 0.017 229.3
GaSe (mp-1943) <0 0 1> <0 0 1> 0.024 50.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.033 28.7
CdTe (mp-406) <1 0 0> <0 0 1> 0.037 351.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.039 351.2
TePb (mp-19717) <1 1 1> <0 0 1> 0.041 222.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.041 114.7
Ni (mp-23) <1 1 1> <0 0 1> 0.043 21.5
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.043 93.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.044 245.9
Al (mp-134) <1 0 0> <0 0 1> 0.045 114.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.049 179.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.052 250.8
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.052 215.0
NaCl (mp-22862) <1 1 1> <0 0 1> 0.061 222.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.064 93.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.069 279.5
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.070 86.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.073 114.7
GaN (mp-804) <1 1 1> <0 0 1> 0.075 215.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.090 229.3
SiC (mp-11714) <1 0 1> <0 0 1> 0.094 229.3
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.098 293.8
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.098 98.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.109 250.8
NaCl (mp-22862) <1 0 0> <1 0 0> 0.113 98.4
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.119 93.2
Al (mp-134) <1 1 1> <0 0 1> 0.120 28.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.128 147.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.131 21.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.134 114.7
GaTe (mp-542812) <1 0 0> <0 0 1> 0.138 315.3
NaCl (mp-22862) <1 1 0> <0 0 1> 0.141 229.3
GaAs (mp-2534) <1 0 0> <1 0 0> 0.141 98.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.144 114.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.145 279.5
CdS (mp-672) <1 0 1> <0 0 1> 0.154 265.2
Mg (mp-153) <1 1 1> <0 0 1> 0.155 215.0
Al (mp-134) <1 1 0> <0 0 1> 0.164 114.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.168 193.5
BN (mp-984) <0 0 1> <0 0 1> 0.170 21.5
InSb (mp-20012) <1 1 0> <0 0 1> 0.171 250.8
CdTe (mp-406) <1 1 0> <0 0 1> 0.183 250.8
GaSe (mp-1943) <1 0 1> <0 0 1> 0.184 136.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
289 77 84 3 0 0
77 289 84 -3 0 0
84 84 533 0 0 0
3 -3 0 39 0 0
0 0 0 0 39 3
0 0 0 0 3 106
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.5 -0.3 0 0
-0.9 3.8 -0.5 0.3 0 0
-0.5 -0.5 2 0 0 0
-0.3 0.3 0 25.8 0 0
0 0 0 0 25.8 -0.7
0 0 0 0 -0.7 9.5
Shear Modulus GV
94 GPa
Bulk Modulus KV
178 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
165 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
172 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.97 -0.05 -0.34
-0.05 6.03 -0.20
-0.34 -0.20 4.70
Dielectric Tensor εij (total)
10.56 -0.12 -0.81
-0.12 10.69 -0.48
-0.81 -0.48 7.54
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.56
Polycrystalline dielectric constant εpoly
(total)
9.60
Refractive Index n
2.36
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: O Al Cu_pv
Final Energy/Atom
-6.5070 eV
Corrected Energy
-27.4325 eV
-27.4325 eV = -26.0279 eV (uncorrected energy) - 1.4046 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 60844
  • 25593
  • 31701
  • 32630
  • 32631
  • 32632
  • 32633
  • 32634
  • 32635

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)