material

Al4Cu9

ID:

mp-593

DOI:

10.17188/1277187


Tags: Aluminium copper (4/9) Aluminium copper (4/9) - delta Aluminium copper (4/9) - gamma

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
-0.211 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
6.85 g/cm3

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

Decomposes To
Stable
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
P43m [215]
Hall
P 4 2 3
Point Group
43m
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]
GaP (mp-2490) <1 0 0> <1 0 0> 0.001 151.4
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.008 131.1
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.013 151.4
LiF (mp-1138) <1 1 0> <1 1 0> 0.049 214.2
LiF (mp-1138) <1 0 0> <1 0 0> 0.049 151.4
InAs (mp-20305) <1 1 0> <1 1 0> 0.052 107.1
InAs (mp-20305) <1 0 0> <1 0 0> 0.053 75.7
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.060 151.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.065 107.1
ZnTe (mp-2176) <1 0 0> <1 0 0> 0.066 75.7
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.066 302.9
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.087 214.2
Si (mp-149) <1 0 0> <1 0 0> 0.095 151.4
C (mp-66) <1 1 0> <1 1 0> 0.095 107.1
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.102 151.4
Ge (mp-32) <1 0 0> <1 0 0> 0.104 302.9
SiC (mp-8062) <1 1 1> <1 1 1> 0.106 131.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.107 107.1
SiC (mp-8062) <1 0 0> <1 0 0> 0.107 75.7
MgO (mp-1265) <1 0 0> <1 0 0> 0.175 302.9
GaAs (mp-2534) <1 0 0> <1 0 0> 0.185 302.9
CdSe (mp-2691) <1 1 0> <1 1 0> 0.232 107.1
CdSe (mp-2691) <1 0 0> <1 0 0> 0.233 75.7
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.233 107.1
CsI (mp-614603) <1 0 0> <1 0 0> 0.236 302.9
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.246 302.9
GaSb (mp-1156) <1 1 0> <1 1 0> 0.282 107.1
GaSb (mp-1156) <1 0 0> <1 0 0> 0.284 75.7
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.337 151.4
PbSe (mp-2201) <1 1 0> <1 1 0> 0.353 107.1
Ga2O3 (mp-886) <1 0 -1> <1 1 1> 0.355 262.3
PbSe (mp-2201) <1 0 0> <1 0 0> 0.355 75.7
LaF3 (mp-905) <0 0 1> <1 0 0> 0.403 227.1
Au (mp-81) <1 0 0> <1 1 1> 0.414 262.3
Cu (mp-30) <1 1 1> <1 0 0> 0.423 227.1
TeO2 (mp-2125) <1 1 0> <1 0 0> 0.439 302.9
Ag (mp-124) <1 0 0> <1 1 1> 0.452 262.3
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.457 227.1
Ga2O3 (mp-886) <1 1 0> <1 1 0> 0.466 214.2
TiO2 (mp-2657) <1 1 1> <1 0 0> 0.470 227.1
SrTiO3 (mp-4651) <1 1 0> <1 0 0> 0.477 302.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.744 151.4
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.773 214.2
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.779 302.9
NaCl (mp-22862) <1 0 0> <1 0 0> 0.846 302.9
Fe3O4 (mp-19306) <1 1 1> <1 1 1> 0.881 131.1
Fe3O4 (mp-19306) <1 1 0> <1 1 0> 0.884 107.1
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.889 75.7
Y3Fe5O12 (mp-19648) <1 0 0> <1 0 0> 1.058 151.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 1.104 107.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
225 81 81 0 0 0
81 225 81 0 0 0
81 81 225 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
5.5 -1.5 -1.5 0 0 0
-1.5 5.5 -1.5 0 0 0
-1.5 -1.5 5.5 0 0 0
0 0 0 14.6 0 0
0 0 0 0 14.6 0
0 0 0 0 0 14.6
Shear Modulus GV
70 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
70 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
4
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.2014 eV
Corrected Energy
-218.4726 eV
-218.4726 eV = -218.4726 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 1625
  • 606890
  • 151371
  • 57669
  • 57670

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)