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CuCl4

Alexandria ALEX

Alex-ID: agm010157587 · Space group: C2/c (#15)

Basic Information

Formula
CuCl4
Alex-ID
agm010157587
Elements
2
Sites
10
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
280.47
ų
Cell a
7.9772
Å
Cell b
7.9772
Å
Cell c
8.1436
Å
α angle
116.78
°
β angle
116.78
°
γ angle
38.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuCl4
Cu
2.00 · 20.0%
Cl
8.00 · 80.0%

Energy & Stability

Energy above hull
0.1060
eV/atom
Formation energy
-0.6280
eV/atom
Corrected total energy
-24.6306
eV
Raw total energy
-24.6306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
4.5899
Total magnetisation
1.1596
μB

Additional Information

Prototype ID

AB4_585_spg2

Decomposition

Cu2Cl13 CuCl2

Computed at

2024-05-09 17:24:33.171735

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: agm010157587).

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 agm010157587
data_agm010157587
_cell_length_a     7.97716
_cell_length_b     7.97716
_cell_length_c     8.14360
_cell_angle_alpha  116.78121
_cell_angle_beta   116.78121
_cell_angle_gamma  37.99663
_cell_volume       280.46947
_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
  Cu1 Cu 0.63568 0.36432 0.75000 1.00000
  Cu2 Cu 0.36432 0.63568 0.25000 1.00000
  Cl1 Cl 0.26119 0.50325 0.75572 1.00000
  Cl2 Cl 0.49675 0.73881 0.74428 1.00000
  Cl3 Cl 0.73881 0.49675 0.24428 1.00000
  Cl4 Cl 0.50325 0.26119 0.25572 1.00000
  Cl5 Cl 0.00693 0.23194 0.74866 1.00000
  Cl6 Cl 0.76806 0.99307 0.75134 1.00000
  Cl7 Cl 0.99307 0.76806 0.25134 1.00000
  Cl8 Cl 0.23194 0.00693 0.24866 1.00000
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