material

Al2Cu

ID:

mp-12794

DOI:

10.17188/1189199


Tags: Copper aluminide (1/2)

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
-0.027 eV

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

Energy Above Hull / Atom
0.150 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
4.00 g/cm3

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

Decomposes To
Al2Cu
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
P4/mmm [123]
Hall
-P 4 2
Point Group
4/mmm
Crystal System
tetragonal

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> <0 0 1> 0.000 151.7
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.005 151.7
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.007 261.1
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.008 95.0
CsI (mp-614603) <1 1 0> <1 0 0> 0.010 261.1
LiGaO2 (mp-5854) <1 0 1> <1 1 0> 0.016 134.3
MgAl2O4 (mp-3536) <1 0 0> <1 1 0> 0.020 67.1
GaN (mp-804) <1 1 0> <1 0 0> 0.022 261.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.025 95.0
Ga2O3 (mp-886) <1 0 1> <1 0 1> 0.030 185.5
LiF (mp-1138) <1 1 0> <1 0 0> 0.032 23.7
KP(HO2)2 (mp-23959) <0 1 1> <1 0 0> 0.033 106.8
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.035 261.1
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.038 82.5
WSe2 (mp-1821) <1 1 1> <1 0 0> 0.040 261.1
TeO2 (mp-2125) <1 0 0> <1 0 0> 0.042 71.2
TeO2 (mp-2125) <1 0 1> <1 1 0> 0.048 235.0
WS2 (mp-224) <1 1 1> <1 0 0> 0.051 237.4
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.053 95.0
LiF (mp-1138) <1 0 0> <0 0 1> 0.056 16.9
CaCO3 (mp-3953) <1 1 0> <1 1 0> 0.059 151.1
Ge (mp-32) <1 0 0> <1 1 0> 0.063 33.6
GaSe (mp-1943) <0 0 1> <1 0 0> 0.065 189.9
ZnTe (mp-2176) <1 1 1> <1 0 0> 0.065 332.3
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.066 178.0
InAs (mp-20305) <1 1 1> <1 0 0> 0.068 332.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.068 95.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.073 219.1
LaAlO3 (mp-2920) <1 0 0> <1 0 1> 0.075 144.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.076 166.2
InAs (mp-20305) <1 0 0> <1 1 0> 0.076 151.1
Ge (mp-32) <1 1 0> <1 0 0> 0.076 47.5
InAs (mp-20305) <1 1 0> <1 0 0> 0.080 106.8
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.081 130.6
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.083 130.6
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.084 302.1
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.087 130.6
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.090 151.1
ZnTe (mp-2176) <1 1 0> <1 0 0> 0.095 106.8
SiC (mp-7631) <1 0 0> <1 0 1> 0.096 185.5
AlN (mp-661) <1 1 0> <1 0 1> 0.096 82.5
TiO2 (mp-390) <1 1 1> <1 1 0> 0.097 268.6
Si (mp-149) <1 0 0> <0 0 1> 0.100 151.7
MoS2 (mp-1434) <1 0 0> <1 0 1> 0.101 206.1
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.106 151.7
C (mp-66) <1 1 1> <1 0 0> 0.112 178.0
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.115 151.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.115 166.2
CaCO3 (mp-3953) <0 0 1> <1 0 0> 0.119 178.0
Mg (mp-153) <1 0 0> <1 0 1> 0.121 82.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
142 68 68 0 0 0
68 185 13 0 0 0
68 13 185 0 0 0
0 0 0 38 0 0
0 0 0 0 51 0
0 0 0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
10.5 -3.6 -3.6 0 0 0
-3.6 6.7 0.9 0 0 0
-3.6 0.9 6.7 0 0 0
0 0 0 26 0 0
0 0 0 0 19.7 0
0 0 0 0 0 19.7
Shear Modulus GV
52 GPa
Bulk Modulus KV
90 GPa
Shear Modulus GR
47 GPa
Bulk Modulus KR
90 GPa
Shear Modulus GVRH
50 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
0.53
Poisson's Ratio
0.27

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-3.8915 eV
Corrected Energy
-11.6745 eV
-11.6745 eV = -11.6745 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 151384

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)