material

AlCu3

ID:

mp-12802

DOI:

10.17188/1189205


Tags: Aluminium copper (1/3) - gamma'

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
-0.190 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
7.29 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
Pmmn [59]
Hall
P 2 2ab 1ab
Point Group
mmm
Crystal System
orthorhombic

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]
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.004 172.3
PbS (mp-21276) <1 1 0> <0 0 1> 0.004 153.1
CdTe (mp-406) <1 1 1> <1 0 0> 0.006 304.1
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.006 210.5
GaP (mp-2490) <1 1 1> <1 0 0> 0.007 210.5
InSb (mp-20012) <1 1 1> <1 0 0> 0.009 304.1
GaP (mp-2490) <1 1 0> <0 0 1> 0.013 172.3
DyScO3 (mp-31120) <1 0 1> <1 0 1> 0.013 332.5
MgO (mp-1265) <1 1 0> <0 0 1> 0.015 76.6
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.022 140.3
BaTiO3 (mp-5986) <1 1 0> <0 0 1> 0.027 95.7
ZnTe (mp-2176) <1 0 0> <1 1 0> 0.028 192.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.029 93.6
MgF2 (mp-1249) <1 0 0> <1 0 0> 0.030 117.0
InAs (mp-20305) <1 0 0> <1 1 0> 0.037 192.5
Mg (mp-153) <1 0 1> <0 1 0> 0.038 131.8
Ga2O3 (mp-886) <1 0 -1> <1 1 0> 0.039 192.5
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.041 117.0
BaTiO3 (mp-5986) <0 0 1> <1 0 1> 0.042 241.8
TbScO3 (mp-31119) <1 0 1> <1 0 1> 0.046 332.5
LiNbO3 (mp-3731) <1 0 1> <0 1 0> 0.048 153.8
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.048 219.7
WS2 (mp-224) <1 0 1> <0 1 1> 0.048 320.5
LiAlO2 (mp-3427) <1 0 1> <1 1 0> 0.050 128.4
InSb (mp-20012) <1 1 0> <1 1 1> 0.050 186.8
CdTe (mp-406) <1 1 0> <1 1 1> 0.052 186.8
CdS (mp-672) <0 0 1> <0 1 0> 0.053 153.8
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.057 241.8
Te2Mo (mp-602) <1 0 1> <1 0 0> 0.059 280.7
NdGaO3 (mp-3196) <0 1 0> <0 0 1> 0.061 172.3
LaF3 (mp-905) <1 0 0> <0 1 1> 0.071 320.5
MoSe2 (mp-1634) <1 0 1> <1 0 1> 0.074 211.6
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.075 304.1
CdS (mp-672) <1 0 1> <0 1 0> 0.076 65.9
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.076 109.8
TiO2 (mp-390) <1 1 0> <0 1 0> 0.086 263.6
GdScO3 (mp-5690) <1 1 0> <0 1 1> 0.089 320.5
AlN (mp-661) <1 0 0> <0 1 1> 0.089 174.8
C (mp-48) <1 1 0> <0 1 0> 0.091 65.9
CdS (mp-672) <1 0 0> <0 1 1> 0.093 29.1
GdScO3 (mp-5690) <0 1 0> <1 1 1> 0.099 224.2
Fe3O4 (mp-19306) <1 0 0> <0 1 0> 0.100 219.7
InAs (mp-20305) <1 1 0> <1 1 0> 0.100 160.4
TbScO3 (mp-31119) <0 1 1> <0 0 1> 0.100 325.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.101 90.7
Al (mp-134) <1 0 0> <1 0 1> 0.104 241.8
SiC (mp-7631) <0 0 1> <1 0 1> 0.105 90.7
GaN (mp-804) <1 0 1> <0 1 0> 0.109 131.8
Cu (mp-30) <1 1 0> <1 0 0> 0.110 93.6
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.114 160.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
185 125 84 0 0 0
125 195 76 0 0 0
84 76 247 0 0 0
0 0 0 44 0 0
0 0 0 0 51 0
0 0 0 0 0 33
Compliance Tensor Sij (10-12Pa-1)
10 -5.7 -1.6 0 0 0
-5.7 9.1 -0.8 0 0 0
-1.6 -0.8 4.9 0 0 0
0 0 0 23 0 0
0 0 0 0 19.6 0
0 0 0 0 0 30.5
Shear Modulus GV
48 GPa
Bulk Modulus KV
133 GPa
Shear Modulus GR
43 GPa
Bulk Modulus KR
133 GPa
Shear Modulus GVRH
46 GPa
Bulk Modulus KVRH
133 GPa
Elastic Anisotropy
0.61
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
27
U Values
--
Pseudopotentials
VASP PAW: Al Cu_pv
Final Energy/Atom
-4.2007 eV
Corrected Energy
-33.6058 eV
-33.6058 eV = -33.6058 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 151216

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)