material

AlCuO2

ID:

mp-3098

DOI:

10.17188/1205315


Tags: Delafossite, aluminian Copper(I) aluminium oxide - 2H Delafossite-(Al) 2H Copper(I) aluminium oxide

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
1.815 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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.

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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
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
LiGaO2 (mp-5854) <1 1 0> <0 0 1> 0.006 193.5
Te2W (mp-22693) <0 0 1> <0 0 1> 0.008 222.2
Ni (mp-23) <1 0 0> <0 0 1> 0.023 136.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.023 50.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.032 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> 0.040 222.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.041 114.7
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.042 93.2
KCl (mp-23193) <1 0 0> <1 0 0> 0.043 163.9
Ni (mp-23) <1 1 1> <0 0 1> 0.044 21.5
Al (mp-134) <1 0 0> <0 0 1> 0.046 114.7
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 0.050 179.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.052 250.9
NdGaO3 (mp-3196) <0 0 1> <0 0 1> 0.052 215.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.053 131.2
NaCl (mp-22862) <1 1 1> <0 0 1> 0.060 222.2
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.060 229.4
MgO (mp-1265) <1 1 1> <0 0 1> 0.063 93.2
TiO2 (mp-2657) <1 0 1> <0 0 1> 0.068 279.5
GaTe (mp-542812) <1 0 0> <1 0 1> 0.069 134.3
WSe2 (mp-1821) <1 1 0> <0 0 1> 0.069 86.0
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.074 114.7
GaN (mp-804) <1 1 1> <0 0 1> 0.076 215.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.086 229.4
Ga2O3 (mp-886) <0 1 0> <1 1 0> 0.087 284.0
GdScO3 (mp-5690) <1 0 0> <0 0 1> 0.089 229.4
SiC (mp-11714) <1 0 1> <0 0 1> 0.094 229.4
TiO2 (mp-2657) <1 1 0> <0 0 1> 0.098 293.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.108 229.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.110 250.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.118 93.2
Al (mp-134) <1 1 1> <0 0 1> 0.121 28.7
MgF2 (mp-1249) <1 1 0> <1 1 1> 0.128 229.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.129 21.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.131 295.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.132 114.7
NaCl (mp-22862) <1 1 0> <0 0 1> 0.141 229.4
KTaO3 (mp-3614) <1 1 0> <0 0 1> 0.143 114.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.145 279.5
Ge (mp-32) <1 0 0> <0 0 1> 0.145 229.4
CdS (mp-672) <1 0 1> <0 0 1> 0.155 265.2
Mg (mp-153) <1 1 1> <0 0 1> 0.157 215.0
Al (mp-134) <1 1 0> <0 0 1> 0.163 114.7
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.166 193.5
BN (mp-984) <0 0 1> <0 0 1> 0.167 21.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
288 77 83 0 0 0
77 288 83 0 0 0
83 83 532 0 0 0
0 0 0 39 0 0
0 0 0 0 39 0
0 0 0 0 0 106
Compliance Tensor Sij (10-12Pa-1)
3.8 -0.9 -0.5 0 0 0
-0.9 3.8 -0.5 0 0 0
-0.5 -0.5 2 0 0 0
0 0 0 25.8 0 0
0 0 0 0 25.8 0
0 0 0 0 0 9.5
Shear Modulus GV
94 GPa
Bulk Modulus KV
177 GPa
Shear Modulus GR
65 GPa
Bulk Modulus KR
164 GPa
Shear Modulus GVRH
80 GPa
Bulk Modulus KVRH
171 GPa
Elastic Anisotropy
2.29
Poisson's Ratio
0.30

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
6.05 0.00 0.00
0.00 6.05 0.00
0.00 0.00 4.58
Dielectric Tensor εij (total)
10.77 0.00 0.00
0.00 10.77 0.00
0.00 0.00 7.27
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
28
U Values
--
Pseudopotentials
VASP PAW: O Al Cu_pv
Final Energy/Atom
-6.5069 eV
Corrected Energy
-54.8645 eV
-54.8645 eV = -52.0553 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 31368
  • 60845
  • 95661

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)