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AlCuCl4

Alexandria ALEX

Alex-ID: agm005757728 · Space group: P4_2/mmc (#131)

Basic Information

Formula
AlCuCl4
Alex-ID
agm005757728
Elements
3
Sites
12
Space group
P4_2/mmc (#131)
Crystal system
tetragonal
Volume
378.10
ų
Cell a
6.8147
Å
Cell b
6.8147
Å
Cell c
8.1417
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCuCl4
Al
2.00 · 16.7%
Cu
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2569
eV/atom
Formation energy
-1.3002
eV/atom
Corrected total energy
-41.4436
eV
Raw total energy
-41.4436
eV

Electronic Structure

Indirect band gap
0.9534
eV
Direct band gap
0.9534
eV
DOS at Fermi level
-0.0508
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1429_spg47

Decomposition

AlCuCl4

Computed at

2023-07-27 02:03:50.738565

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757728).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005757728
data_agm005757728
_cell_length_a     6.81472
_cell_length_b     6.81472
_cell_length_c     8.14170
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       378.10397
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.73196 0.22908 0.50000 1.00000
  Cl2 Cl 0.77092 0.26804 0.00000 1.00000
  Cl3 Cl 0.73196 0.77092 0.50000 1.00000
  Cl4 Cl 0.22908 0.73196 0.00000 1.00000
  Cl5 Cl 0.26804 0.77092 0.50000 1.00000
  Cl6 Cl 0.22908 0.26804 0.00000 1.00000
  Cl7 Cl 0.77092 0.73196 0.00000 1.00000
  Cl8 Cl 0.26804 0.22908 0.50000 1.00000
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