material

AlCu3

ID:

mp-12777

DOI:

10.17188/1189184


Tags: Copper aluminium (3/1) - beta1

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
-0.165 eV

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

Energy Above Hull / Atom
0.025 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
7.27 g/cm3

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

Decomposes To
AlCu3
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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

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]
C (mp-66) <1 1 0> <1 1 0> 0.000 144.5
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.001 272.6
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 272.6
Cu (mp-30) <1 0 0> <1 0 0> 0.002 170.3
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.002 306.6
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.005 177.0
InAs (mp-20305) <1 0 0> <1 0 0> 0.005 306.6
LiAlO2 (mp-3427) <0 0 1> <1 0 0> 0.007 136.3
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.010 306.6
Mg (mp-153) <0 0 1> <1 1 1> 0.011 236.0
Mg (mp-153) <1 1 1> <1 0 0> 0.011 272.6
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.012 272.6
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.015 144.5
WS2 (mp-224) <1 1 1> <1 1 1> 0.015 236.0
GaN (mp-804) <1 0 0> <1 1 0> 0.017 337.3
AlN (mp-661) <0 0 1> <1 1 1> 0.019 59.0
Ag (mp-124) <1 1 1> <1 0 0> 0.023 238.5
CdSe (mp-2691) <1 0 0> <1 0 0> 0.026 306.6
Ni (mp-23) <1 1 0> <1 1 0> 0.027 192.7
CsI (mp-614603) <1 0 0> <1 0 0> 0.027 306.6
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.028 96.4
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.031 272.6
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.034 170.3
Ga2O3 (mp-886) <1 0 -1> <1 0 0> 0.035 306.6
WS2 (mp-224) <1 1 0> <1 1 1> 0.036 236.0
GaSb (mp-1156) <1 0 0> <1 0 0> 0.043 306.6
MoS2 (mp-1434) <0 0 1> <1 1 1> 0.045 236.0
WS2 (mp-224) <0 0 1> <1 1 1> 0.046 236.0
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.049 177.0
BaTiO3 (mp-5986) <1 0 0> <1 1 0> 0.056 289.1
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.059 136.3
BN (mp-984) <0 0 1> <1 1 0> 0.061 192.7
Au (mp-81) <1 1 1> <1 0 0> 0.068 238.5
PbSe (mp-2201) <1 0 0> <1 0 0> 0.070 306.6
LiGaO2 (mp-5854) <0 1 0> <1 1 1> 0.071 295.1
TePb (mp-19717) <1 0 0> <1 0 0> 0.080 170.3
Al (mp-134) <1 1 1> <1 0 0> 0.081 170.3
Si (mp-149) <1 0 0> <1 0 0> 0.081 272.6
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.083 136.3
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.087 272.6
Te2W (mp-22693) <0 1 1> <1 1 0> 0.090 289.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.093 170.3
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.094 272.6
SiC (mp-11714) <1 0 0> <1 0 0> 0.099 340.7
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.106 170.3
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.112 306.6
ZnO (mp-2133) <0 0 1> <1 0 0> 0.117 170.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.125 306.6
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.126 306.6
Ag (mp-124) <1 0 0> <1 0 0> 0.137 34.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
147 122 122 0 0 0
122 147 122 0 0 0
122 122 147 0 0 0
0 0 0 99 0 0
0 0 0 0 99 0
0 0 0 0 0 99
Compliance Tensor Sij (10-12Pa-1)
27.1 -12.3 -12.3 0 0 0
-12.3 27.1 -12.3 0 0 0
-12.3 -12.3 27.1 0 0 0
0 0 0 10.1 0 0
0 0 0 0 10.1 0
0 0 0 0 0 10.1
Shear Modulus GV
65 GPa
Bulk Modulus KV
131 GPa
Shear Modulus GR
27 GPa
Bulk Modulus KR
131 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
131 GPa
Elastic Anisotropy
7.13
Poisson's Ratio
0.34

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
60
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.1758 eV
Corrected Energy
-16.7032 eV
-16.7032 eV = -16.7032 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 150823

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)