material

Al7CoCu2

ID:

mp-17856

DOI:

10.17188/1192734


Tags: Aluminium cobalt copper (7/1/2)

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
-0.270 eV

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

Energy Above Hull / Atom
0.003 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
4.24 g/cm3

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

Decomposes To
Al12Co4Cu + Al2Cu + Al9Co2
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/mnc [128]
Hall
-P 4 2n
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]
InP (mp-20351) <1 0 0> <0 0 1> 0.004 318.5
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.005 137.4
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.009 199.1
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.011 358.3
Ni (mp-23) <1 0 0> <0 0 1> 0.013 159.2
TbScO3 (mp-31119) <1 1 0> <0 0 1> 0.014 318.5
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.020 79.6
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.024 93.0
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.034 358.3
LaF3 (mp-905) <0 0 1> <0 0 1> 0.036 318.5
BaF2 (mp-1029) <1 1 0> <0 0 1> 0.036 278.7
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.038 318.5
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.042 318.5
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.043 39.8
DyScO3 (mp-31120) <1 1 0> <0 0 1> 0.044 318.5
Cu (mp-30) <1 1 0> <0 0 1> 0.046 278.7
Y3Fe5O12 (mp-19648) <1 0 0> <0 0 1> 0.053 159.2
AlN (mp-661) <1 0 1> <0 0 1> 0.062 358.3
Mg (mp-153) <0 0 1> <0 0 1> 0.075 278.7
CdS (mp-672) <0 0 1> <0 0 1> 0.103 318.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.109 279.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.129 278.7
WS2 (mp-224) <0 0 1> <0 0 1> 0.130 278.7
Te2W (mp-22693) <1 0 1> <1 0 1> 0.132 101.2
AlN (mp-661) <0 0 1> <1 0 1> 0.167 101.2
Au (mp-81) <1 0 0> <0 0 1> 0.168 159.2
GaN (mp-804) <0 0 1> <0 0 1> 0.172 318.5
NaCl (mp-22862) <1 0 0> <0 0 1> 0.177 159.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.188 358.3
PbSe (mp-2201) <1 1 0> <0 0 1> 0.191 278.7
PbS (mp-21276) <1 0 0> <0 0 1> 0.204 318.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.215 358.3
Ni (mp-23) <1 1 0> <1 1 0> 0.219 263.0
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.237 279.0
GaSb (mp-1156) <1 1 0> <0 0 1> 0.242 278.7
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.248 79.6
Mg (mp-153) <1 0 0> <1 0 1> 0.254 101.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.281 93.0
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.283 199.1
Ag (mp-124) <1 0 0> <0 0 1> 0.285 159.2
CdSe (mp-2691) <1 1 0> <0 0 1> 0.288 278.7
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.311 238.9
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.313 318.5
AlN (mp-661) <1 0 0> <1 0 0> 0.346 93.0
MgO (mp-1265) <1 0 0> <0 0 1> 0.346 159.2
TiO2 (mp-390) <0 0 1> <1 0 0> 0.349 279.0
Al (mp-134) <1 0 0> <0 0 1> 0.359 79.6
LiAlO2 (mp-3427) <1 0 0> <1 0 1> 0.366 101.2
BaTiO3 (mp-5986) <1 1 0> <1 1 0> 0.369 263.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.392 199.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
205 58 69 0 0 -0
58 205 69 0 0 -0
69 69 188 0 0 -0
0 0 0 67 -0 0
0 0 0 -0 67 0
-0 -0 -0 0 0 51
Compliance Tensor Sij (10-12Pa-1)
5.7 -1.1 -1.7 0 0 0
-1.1 5.7 -1.7 0 0 0
-1.7 -1.7 6.6 0 0 0
0 0 0 14.9 0 0
0 0 0 0 14.9 0
0 0 0 0 0 19.6
Shear Modulus GV
64 GPa
Bulk Modulus KV
110 GPa
Shear Modulus GR
63 GPa
Bulk Modulus KR
110 GPa
Shear Modulus GVRH
63 GPa
Bulk Modulus KVRH
110 GPa
Elastic Anisotropy
0.08
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
3
U Values
--
Pseudopotentials
VASP PAW: Al Co Cu_pv
Final Energy/Atom
-4.4245 eV
Corrected Energy
-176.9801 eV
-176.9801 eV = -176.9801 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 57603

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)