Navigation

HEAS Data Platform · Materials Science Database

Cd2Cu2Cl

Alexandria ALEX

Alex-ID: agm002968898 · Space group: P4/mbm (#127)

Basic Information

Formula
Cd2Cu2Cl
Alex-ID
agm002968898
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
192.07
ų
Cell a
7.9209
Å
Cell b
7.9209
Å
Cell c
3.0614
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Cu2Cl
Cl
2.00 · 20.0%
Cu
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.4076
eV/atom
Formation energy
-0.0369
eV/atom
Corrected total energy
-23.2110
eV
Raw total energy
-23.2110
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1894
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_138_spg127

Decomposition

Cd Cu CdCl2

Computed at

2017-07-01 19:23:50

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: agm002968898).

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 agm002968898
data_agm002968898
_cell_length_a     7.92088
_cell_length_b     7.92088
_cell_length_c     3.06140
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       192.07349
_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
  Cl1 Cl 0.00000 0.00000 0.00000 1.00000
  Cl2 Cl 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.10780 0.60780 0.50000 1.00000
  Cu2 Cu 0.60780 0.89220 0.50000 1.00000
  Cu3 Cu 0.89220 0.39220 0.50000 1.00000
  Cu4 Cu 0.39220 0.10780 0.50000 1.00000
  Cd1 Cd 0.31308 0.81308 0.00000 1.00000
  Cd2 Cd 0.81308 0.68692 0.00000 1.00000
  Cd3 Cd 0.68692 0.18692 0.00000 1.00000
  Cd4 Cd 0.18692 0.31308 0.00000 1.00000
Get direct link