material

AlCu3

ID:

mp-1008555

DOI:

10.17188/1325073


Tags: Aluminium copper (1/3) - intermetallic High pressure experimental phase Aluminium copper (1/3)

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
Non-magnetic
Formation Energy / Atom
-0.180 eV

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

Energy Above Hull / Atom
0.009 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
7.30 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
Pm3m [221]
Hall
-P 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 ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • 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]
LiGaO2 (mp-5854) <1 1 0> <1 0 0> -0.072 242.6
LaAlO3 (mp-2920) <0 0 1> <1 0 0> -0.068 202.2
LaAlO3 (mp-2920) <1 0 0> <1 0 0> -0.057 283.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> -0.036 283.1
LaF3 (mp-905) <0 0 1> <1 0 0> -0.000 134.8
GaP (mp-2490) <1 0 0> <1 0 0> 0.000 121.3
GaP (mp-2490) <1 1 0> <1 1 0> 0.000 171.6
LaF3 (mp-905) <1 0 0> <1 0 0> 0.000 53.9
Mg (mp-153) <1 1 1> <1 0 0> 0.002 121.3
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.002 134.8
PbS (mp-21276) <1 1 0> <1 1 0> 0.004 152.5
CdTe (mp-406) <1 0 0> <1 0 0> 0.004 175.2
CaF2 (mp-2741) <1 0 0> <1 0 0> 0.005 121.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.005 107.8
CdTe (mp-406) <1 1 1> <1 1 1> 0.006 303.5
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.006 171.6
GaN (mp-804) <1 1 1> <1 0 0> 0.009 121.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.009 175.2
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.009 53.9
GaSe (mp-1943) <0 0 1> <1 1 1> 0.009 163.4
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.011 171.6
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.011 343.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 0> 0.011 76.3
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.011 93.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.011 303.5
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.013 175.2
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.014 202.2
MgF2 (mp-1249) <1 1 1> <1 1 0> 0.016 209.7
LiTaO3 (mp-3666) <1 0 1> <1 0 0> 0.018 229.2
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.022 134.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.022 133.4
YVO4 (mp-19133) <1 0 0> <1 1 0> 0.022 228.8
LiTaO3 (mp-3666) <0 0 1> <1 1 1> 0.023 23.3
LiGaO2 (mp-5854) <1 1 1> <1 1 1> 0.023 280.2
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.029 171.6
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.033 57.2
MgO (mp-1265) <1 1 0> <1 1 0> 0.037 76.3
MgO (mp-1265) <1 1 1> <1 1 1> 0.039 93.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.040 337.0
NdGaO3 (mp-3196) <1 1 0> <1 0 0> 0.041 121.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.041 210.1
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.042 67.4
LiTaO3 (mp-3666) <1 0 0> <1 0 0> 0.048 215.7
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.049 121.3
ZrO2 (mp-2858) <1 0 1> <1 1 0> 0.050 171.6
LiF (mp-1138) <1 0 0> <1 0 0> 0.051 67.4
CdS (mp-672) <0 0 1> <1 1 0> 0.052 76.3
Al (mp-134) <1 1 0> <1 1 0> 0.055 209.7
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.061 343.1
TeO2 (mp-2125) <1 0 0> <1 1 0> 0.062 209.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
111 137 137 0 0 -0
137 111 137 -0 0 0
137 137 111 0 -0 0
0 -0 0 82 0 0
0 0 -0 0 82 0
-0 0 0 0 0 82
Compliance Tensor Sij (10-12Pa-1)
-24.3 13.5 13.5 0 0 0
13.5 -24.3 13.5 0 0 0
13.5 13.5 -24.3 0 0 0
0 0 0 12.1 0 0
0 0 0 0 12.1 0
0 0 0 0 0 12.1
Shear Modulus GV
44 GPa
Bulk Modulus KV
129 GPa
Shear Modulus GR
-44 GPa
Bulk Modulus KR
129 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
129 GPa
Elastic Anisotropy
-10.07
Poisson's Ratio
0.50

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ZnCu2Ni (mp-30593) 0.1125 0.003 3
CrCoPt2 (mp-570863) 0.0492 0.036 3
LiCa6Ge (mp-12609) 0.0000 0.194 3
GaFeNi2 (mp-1065359) 0.0412 0.074 3
GaCo2Ni (mp-1018060) 0.0157 0.079 3
Cr8Ni50Mo15W2 (mp-767372) 0.2155 0.030 4
CrFeCoNi (mp-1012640) 0.3608 0.060 4
CrFeCoNi (mp-1096923) 0.4019 0.132 4
Lu3In (mp-976949) 0.0000 0.004 2
VCo3 (mp-1017529) 0.0000 0.012 2
ZrAl3 (mp-569775) 0.0000 0.020 2
Al3V (mp-1008554) 0.0000 0.142 2
CeRh3 (mp-1518) 0.0000 0.000 2
Na (mp-974558) 0.0000 0.003 1
Br (mp-998870) 0.0000 0.656 1
Mn (mp-8634) 0.0000 0.075 1
Pb (mp-20483) 0.0000 0.000 1
Cu (mp-30) 0.0000 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.1918 eV
Corrected Energy
-16.7674 eV
-16.7674 eV = -16.7674 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 181910
  • 185891
Submitted by
User remarks:
  • Aluminium copper (1/3) - intermetallic
  • High pressure experimental phase

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)