material

Al3Cu2

ID:

mp-10886

DOI:

10.17188/1187427


Tags: Aluminium copper (3/2)

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
-0.158 eV

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

Energy Above Hull / Atom
0.034 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
4.63 g/cm3

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

Decomposes To
Al2Cu + AlCu
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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal

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]
ZnO (mp-2133) <0 0 1> <0 0 1> 0.000 177.9
AlN (mp-661) <0 0 1> <0 0 1> 0.000 59.3
MgO (mp-1265) <1 1 1> <0 0 1> 0.004 281.7
LiGaO2 (mp-5854) <1 1 1> <0 0 1> 0.005 222.4
NdGaO3 (mp-3196) <1 1 0> <1 0 1> 0.005 306.7
WS2 (mp-224) <1 1 1> <0 0 1> 0.006 237.3
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.008 83.3
SiC (mp-8062) <1 0 0> <1 0 1> 0.008 76.7
ZrO2 (mp-2858) <0 0 1> <1 0 1> 0.010 332.3
ZnTe (mp-2176) <1 0 0> <1 0 1> 0.010 76.7
InAs (mp-20305) <1 0 0> <1 0 1> 0.013 76.7
Ni (mp-23) <1 1 1> <0 0 1> 0.014 192.8
CdS (mp-672) <1 1 1> <1 1 1> 0.018 155.9
GaTe (mp-542812) <1 0 -1> <1 0 0> 0.020 229.0
KCl (mp-23193) <1 1 1> <0 0 1> 0.020 281.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.020 108.2
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.020 108.2
CdWO4 (mp-19387) <1 0 0> <1 1 1> 0.021 155.9
C (mp-66) <1 1 0> <1 1 0> 0.025 36.1
SiC (mp-8062) <1 1 0> <1 1 0> 0.028 108.2
CdSe (mp-2691) <1 0 0> <1 0 1> 0.033 76.7
CsI (mp-614603) <1 0 0> <1 0 1> 0.034 306.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.038 187.4
DyScO3 (mp-31120) <0 0 1> <1 0 1> 0.041 281.1
ZrO2 (mp-2858) <0 1 0> <0 0 1> 0.042 222.4
CaCO3 (mp-3953) <1 0 1> <1 1 0> 0.043 180.3
BN (mp-984) <1 0 1> <1 0 1> 0.045 281.1
KP(HO2)2 (mp-23959) <0 1 1> <1 1 0> 0.047 108.2
GaSb (mp-1156) <1 0 0> <1 0 1> 0.049 76.7
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.053 207.6
AlN (mp-661) <1 0 0> <1 0 0> 0.053 62.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.056 288.5
KCl (mp-23193) <1 1 0> <1 0 0> 0.058 291.4
Mg (mp-153) <1 0 0> <1 0 0> 0.059 83.3
YAlO3 (mp-3792) <1 1 0> <1 0 1> 0.059 332.3
YVO4 (mp-19133) <0 0 1> <1 1 1> 0.061 155.9
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.062 222.4
LiF (mp-1138) <1 1 1> <1 1 0> 0.063 144.2
WS2 (mp-224) <1 1 0> <0 0 1> 0.064 237.3
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.065 296.6
Cu (mp-30) <1 0 0> <0 0 1> 0.066 103.8
AlN (mp-661) <1 0 1> <1 0 0> 0.068 124.9
SrTiO3 (mp-4651) <0 0 1> <1 0 1> 0.068 153.4
WSe2 (mp-1821) <0 0 1> <1 1 0> 0.071 144.2
MoSe2 (mp-1634) <0 0 1> <1 1 0> 0.071 144.2
PbSe (mp-2201) <1 0 0> <1 0 1> 0.075 76.7
CdSe (mp-2691) <1 1 0> <1 1 0> 0.076 108.2
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.078 59.3
ZrO2 (mp-2858) <1 1 0> <1 0 1> 0.080 281.1
LiAlO2 (mp-3427) <0 0 1> <1 0 1> 0.081 332.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
179 83 44 23 0 0
83 179 44 -23 0 0
44 44 221 0 0 0
23 -23 0 41 0 0
0 0 0 0 41 23
0 0 0 0 23 48
Compliance Tensor Sij (10-12Pa-1)
9.2 -5.1 -0.8 -8.1 0 0
-5.1 9.2 -0.8 8.1 0 0
-0.8 -0.8 4.8 0 0 0
-8.1 8.1 0 33.5 0 0
0 0 0 0 33.5 -16.2
0 0 0 0 -16.2 28.7
Shear Modulus GV
53 GPa
Bulk Modulus KV
102 GPa
Shear Modulus GR
37 GPa
Bulk Modulus KR
102 GPa
Shear Modulus GVRH
45 GPa
Bulk Modulus KVRH
102 GPa
Elastic Anisotropy
2.23
Poisson's Ratio
0.31

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
50
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.0458 eV
Corrected Energy
-20.2292 eV
-20.2292 eV = -20.2292 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57668

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)