material

Al2Cu

ID:

mp-998

DOI:

10.17188/1281924


Tags: Khatyrkite Aluminium copper (2/1) Aluminium copper (2/1) - theta Copper dialuminide Aluminum copper (2/1) - omega

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
-0.155 eV

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

Energy Above Hull / Atom
0.021 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
4.38 g/cm3

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

Decomposes To
Al2Cu
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
I4/mcm [140]
Hall
-I 4 2c
Point Group
4/mmm
Crystal System
tetragonal

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]
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.007 295.7
Ag (mp-124) <1 0 0> <0 0 1> 0.013 295.7
GaAs (mp-2534) <1 0 0> <0 0 1> 0.022 295.7
DyScO3 (mp-31120) <1 0 1> <1 1 0> 0.023 165.7
BN (mp-984) <1 1 0> <1 0 1> 0.023 235.8
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.023 263.7
Al2O3 (mp-1143) <1 0 1> <1 0 0> 0.026 263.7
Al (mp-134) <1 0 0> <0 0 1> 0.028 147.9
GaP (mp-2490) <1 1 1> <1 0 0> 0.032 263.7
GaSe (mp-1943) <1 0 1> <1 0 0> 0.039 205.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.040 207.2
BN (mp-984) <0 0 1> <1 0 0> 0.057 146.5
WS2 (mp-224) <1 1 1> <1 0 1> 0.061 235.8
ZnO (mp-2133) <0 0 1> <1 0 0> 0.063 263.7
TiO2 (mp-390) <1 0 0> <1 1 0> 0.064 331.5
Ge (mp-32) <1 0 0> <0 0 1> 0.065 295.7
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.066 147.9
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.068 147.9
TbScO3 (mp-31119) <1 0 1> <1 1 0> 0.069 165.7
Si (mp-149) <1 0 0> <0 0 1> 0.072 147.9
Mg (mp-153) <1 0 1> <1 1 0> 0.075 207.2
ZrO2 (mp-2858) <1 0 -1> <1 1 0> 0.079 290.0
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.080 293.0
CdWO4 (mp-19387) <1 0 0> <1 0 1> 0.084 94.3
GaN (mp-804) <1 0 0> <0 0 1> 0.094 184.8
Ag (mp-124) <1 1 1> <1 1 1> 0.102 333.1
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.105 290.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.105 221.8
NaCl (mp-22862) <1 0 0> <0 0 1> 0.110 295.7
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.112 205.1
PbS (mp-21276) <1 1 0> <1 0 0> 0.118 205.1
Cu (mp-30) <1 0 0> <1 1 0> 0.118 248.6
YVO4 (mp-19133) <1 0 0> <1 1 1> 0.120 277.6
NdGaO3 (mp-3196) <0 0 1> <1 1 1> 0.123 333.1
LiF (mp-1138) <1 0 0> <0 0 1> 0.125 147.9
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.126 73.9
GaN (mp-804) <1 0 1> <1 0 0> 0.136 263.7
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.139 94.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.152 207.2
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.158 331.5
KCl (mp-23193) <1 0 0> <1 1 1> 0.162 166.6
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.170 234.4
ZnO (mp-2133) <1 0 1> <0 0 1> 0.170 221.8
Mg (mp-153) <1 0 0> <0 0 1> 0.171 184.8
GaSe (mp-1943) <0 0 1> <1 0 0> 0.184 322.3
Si (mp-149) <1 1 1> <1 0 0> 0.189 263.7
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.194 184.8
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.198 263.7
MoS2 (mp-1434) <1 0 0> <1 1 1> 0.202 277.6
SrTiO3 (mp-4651) <1 1 1> <1 1 1> 0.202 277.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 57 57 0 0 0
57 170 71 0 0 0
57 71 170 0 0 0
0 0 0 50 0 0
0 0 0 0 26 0
0 0 0 0 0 26
Compliance Tensor Sij (10-12Pa-1)
6.3 -1.5 -1.5 0 0 0
-1.5 7.5 -2.6 0 0 0
-1.5 -2.6 7.5 0 0 0
0 0 0 20.1 0 0
0 0 0 0 38.8 0
0 0 0 0 0 38.8
Shear Modulus GV
43 GPa
Bulk Modulus KV
99 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
99 GPa
Shear Modulus GVRH
40 GPa
Bulk Modulus KVRH
99 GPa
Elastic Anisotropy
0.74
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
63
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.0202 eV
Corrected Energy
-24.1213 eV
-24.1213 eV = -24.1213 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 107544
  • 172800
  • 151372
  • 42517
  • 42518

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)