material

AlCu3

ID:

mp-1008555

DOI:

10.17188/1325073


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
-0.181 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 ↑ ↓

  • 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

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
10
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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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)