material

AlCuCl4

ID:

mp-28020

DOI:

10.17188/1202156


Tags: Copper(I) tetrachloroaluminate

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
-1.562 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
2.48 g/cm3

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

Decomposes To
Stable
Band Gap
2.511 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
P42c [112]
Hall
P 4 2c
Point Group
42m
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]
CdSe (mp-2691) <1 0 0> <0 0 1> 0.000 154.3
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 61.7
WSe2 (mp-1821) <0 0 1> <1 0 1> 0.000 191.9
MoSe2 (mp-1634) <0 0 1> <1 0 1> 0.000 191.9
GaSb (mp-1156) <1 0 0> <0 0 1> 0.000 154.3
LiAlO2 (mp-3427) <0 0 1> <0 0 1> 0.001 246.9
Ni (mp-23) <1 0 0> <0 0 1> 0.001 61.7
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.002 30.9
PbSe (mp-2201) <1 0 0> <0 0 1> 0.002 154.3
SiC (mp-8062) <1 0 0> <0 0 1> 0.003 154.3
ZrO2 (mp-2858) <0 0 1> <0 0 1> 0.003 246.9
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.004 216.1
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.006 154.3
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.006 64.0
YAlO3 (mp-3792) <1 1 0> <0 0 1> 0.006 277.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.006 154.3
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.007 64.0
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.007 61.7
GaN (mp-804) <0 0 1> <0 0 1> 0.007 216.1
Ag (mp-124) <1 0 0> <0 0 1> 0.008 154.3
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.008 61.7
InAs (mp-20305) <1 0 0> <0 0 1> 0.008 154.3
SiO2 (mp-6930) <1 0 1> <1 0 0> 0.010 280.1
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.010 191.9
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.014 277.8
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.016 127.9
BN (mp-984) <0 0 1> <0 0 1> 0.017 216.1
Mg (mp-153) <1 1 1> <1 0 0> 0.017 336.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.017 224.1
AlN (mp-661) <1 0 0> <1 0 0> 0.017 280.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.018 30.9
Au (mp-81) <1 0 0> <0 0 1> 0.019 154.3
SiC (mp-11714) <1 0 0> <1 1 0> 0.019 158.5
SiC (mp-7631) <0 0 1> <0 0 1> 0.019 308.7
Ag (mp-124) <1 1 1> <1 1 0> 0.019 237.7
SiC (mp-11714) <0 0 1> <0 0 1> 0.020 308.7
SiO2 (mp-6930) <1 0 0> <1 0 0> 0.020 56.0
Te2Mo (mp-602) <1 0 1> <0 0 1> 0.022 277.8
Mg (mp-153) <1 0 1> <0 0 1> 0.023 339.5
Ni (mp-23) <1 1 0> <1 0 1> 0.024 191.9
Mg (mp-153) <1 0 0> <0 0 1> 0.024 246.9
GaN (mp-804) <1 1 1> <1 0 0> 0.024 336.2
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.025 56.0
ZnO (mp-2133) <1 1 1> <1 0 0> 0.025 224.1
Si (mp-149) <1 1 0> <1 0 1> 0.026 127.9
CeO2 (mp-20194) <1 1 0> <1 0 1> 0.026 127.9
TbScO3 (mp-31119) <0 0 1> <1 0 1> 0.027 64.0
GaP (mp-2490) <1 0 0> <0 0 1> 0.028 30.9
BN (mp-984) <1 1 0> <1 1 1> 0.030 170.1
Mg (mp-153) <0 0 1> <1 0 1> 0.032 191.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
17 5 11 0 0 0
5 17 11 0 0 0
11 11 24 0 0 0
0 0 0 9 0 0
0 0 0 0 9 0
0 0 0 0 0 4
Compliance Tensor Sij (10-12Pa-1)
89.4 5.2 -45.1 0 0 0
5.2 89.4 -45.1 0 0 0
-45.1 -45.1 84.8 0 0 0
0 0 0 110.5 0 0
0 0 0 0 110.5 0
0 0 0 0 0 264.5
Shear Modulus GV
6 GPa
Bulk Modulus KV
13 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
11 GPa
Shear Modulus GVRH
6 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
1.21
Poisson's Ratio
0.29

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.04795 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.04795 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.05847
Piezoelectric Modulus ‖eijmax
0.02971 C/m2
Crystallographic Direction vmax
1.00000
1.00000
1.00000

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
12
U Values
--
Pseudopotentials
VASP PAW: Al Cl Cu_pv
Final Energy/Atom
-3.7052 eV
Corrected Energy
-44.4625 eV
-44.4625 eV = -44.4625 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 35050

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)