material

AlCu

ID:

mp-2500

DOI:

10.17188/1200401


Tags: Cupalite Aluminium copper (1/1) Aluminum copper (1/1)

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
-0.213 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
5.36 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
C2/m [12]
Hall
-C 2y
Point Group
2/m
Crystal System
monoclinic

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]
Al (mp-134) <1 1 1> <1 0 -1> 0.014 283.9
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.029 278.8
NaCl (mp-22862) <1 1 1> <0 1 1> 0.034 169.0
Ga2O3 (mp-886) <1 1 0> <1 1 1> 0.039 293.2
KTaO3 (mp-3614) <1 1 1> <1 0 -1> 0.044 283.9
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.047 205.5
MgO (mp-1265) <1 1 0> <0 1 0> 0.049 205.5
NaCl (mp-22862) <1 1 0> <0 1 0> 0.050 137.0
GaN (mp-804) <1 0 0> <1 0 -1> 0.059 202.8
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.068 68.5
Cu (mp-30) <1 0 0> <1 1 1> 0.073 195.5
PbS (mp-21276) <1 1 0> <0 1 0> 0.085 205.5
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.090 98.9
GaTe (mp-542812) <1 0 0> <1 1 0> 0.090 222.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.098 98.9
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.098 222.4
Cu (mp-30) <1 1 0> <0 1 0> 0.107 205.5
Al (mp-134) <1 1 0> <0 1 0> 0.109 68.5
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.113 253.5
Mg (mp-153) <1 0 0> <1 0 -1> 0.114 202.8
ZnO (mp-2133) <1 0 1> <1 0 0> 0.118 340.1
LiAlO2 (mp-3427) <1 0 1> <0 0 1> 0.121 296.8
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.123 198.4
ZnO (mp-2133) <1 0 0> <1 1 -1> 0.125 159.2
Ge (mp-32) <1 0 0> <0 0 1> 0.131 98.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.132 148.4
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.132 226.8
CdS (mp-672) <1 0 1> <1 0 0> 0.132 198.4
Si (mp-149) <1 0 0> <0 0 1> 0.137 148.4
Al (mp-134) <1 0 0> <0 0 1> 0.140 49.5
ZnSe (mp-1190) <1 1 1> <0 1 1> 0.141 169.0
Ga2O3 (mp-886) <1 0 1> <1 1 -1> 0.146 318.5
Mg (mp-153) <1 1 1> <1 0 0> 0.149 368.5
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.151 247.4
PbSe (mp-2201) <1 0 0> <1 0 0> 0.153 311.8
SiC (mp-11714) <1 1 1> <1 1 0> 0.156 222.4
TiO2 (mp-390) <1 0 0> <1 0 0> 0.158 255.1
GdScO3 (mp-5690) <1 1 0> <1 1 1> 0.159 195.5
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.160 253.5
C (mp-48) <1 1 0> <1 0 -1> 0.161 202.8
Te2W (mp-22693) <1 0 1> <1 0 -1> 0.163 202.8
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.164 247.4
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.164 247.4
TeO2 (mp-2125) <0 0 1> <1 1 1> 0.173 97.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.183 49.5
LiF (mp-1138) <1 1 1> <1 0 -1> 0.186 283.9
GaAs (mp-2534) <1 1 1> <0 1 1> 0.190 169.0
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.191 98.9
Te2W (mp-22693) <0 0 1> <1 1 0> 0.192 222.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.192 49.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
217 64 68 0 3 0
64 224 64 0 3 0
68 64 186 0 12 0
0 0 0 65 0 7
3 3 12 0 55 0
0 0 0 7 0 75
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.1 -1.6 0 0.1 0
-1.1 5.2 -1.4 0 0.1 0
-1.6 -1.4 6.6 0 -1.2 0
0 0 0 15.7 0 -1.5
0.1 0.1 -1.2 0 18.4 0
0 0 0 -1.5 0 13.4
Shear Modulus GV
68 GPa
Bulk Modulus KV
113 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
112 GPa
Shear Modulus GVRH
67 GPa
Bulk Modulus KVRH
113 GPa
Elastic Anisotropy
0.14
Poisson's Ratio
0.25

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
144
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.1368 eV
Corrected Energy
-41.3676 eV
-41.3676 eV = -41.3676 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 40332
  • 653749

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)