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Cu3Cl

Alexandria ALEX

Alex-ID: agm005492811 · Space group: Cmcm (#63)

Basic Information

Formula
Cu3Cl
Alex-ID
agm005492811
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
125.01
ų
Cell a
5.5928
Å
Cell b
5.5928
Å
Cell c
4.1422
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Cl
Cu
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5330
eV/atom
Formation energy
0.1712
eV/atom
Corrected total energy
-26.0979
eV
Raw total energy
-26.0979
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1612
eV
DOS at Fermi level
1.4966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

Cu3Cl4 Cu

Computed at

2023-03-18 18:21:06.225524

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: agm005492811).

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 agm005492811
data_agm005492811
_cell_length_a     5.59281
_cell_length_b     5.59281
_cell_length_c     4.14216
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24487
_cell_volume       125.00543
_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 0.17904 0.82096 0.75000 1.00000
  Cu2 Cu 0.82096 0.17904 0.25000 1.00000
  Cu3 Cu 0.74909 0.89408 0.75000 1.00000
  Cu4 Cu 0.25091 0.10592 0.25000 1.00000
  Cu5 Cu 0.89408 0.74909 0.25000 1.00000
  Cu6 Cu 0.10592 0.25091 0.75000 1.00000
  Cl1 Cl 0.64875 0.35125 0.75000 1.00000
  Cl2 Cl 0.35125 0.64875 0.25000 1.00000
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