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CuGeCl6

Alexandria ALEX

Alex-ID: agm003762076 · Space group: P-1 (#2)

Basic Information

Formula
CuGeCl6
Alex-ID
agm003762076
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
220.93
ų
Cell a
7.3946
Å
Cell b
5.6207
Å
Cell c
7.3230
Å
α angle
68.91
°
β angle
51.28
°
γ angle
73.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuGeCl6
Cu
1.00 · 12.5%
Ge
1.00 · 12.5%
Cl
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2145
eV/atom
Formation energy
-0.9887
eV/atom
Corrected total energy
-24.2099
eV
Raw total energy
-24.2098
eV

Electronic Structure

Indirect band gap
0.3183
eV
Direct band gap
0.5514
eV
DOS at Fermi level
0.2304
Total magnetisation
1.0347
μB

Additional Information

Prototype ID

ABC6_276_spg2

Decomposition

GeCl4 CuCl2

Computed at

2022-04-20 00:56:33.045204

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: agm003762076).

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 agm003762076
data_agm003762076
_cell_length_a     7.39460
_cell_length_b     5.62071
_cell_length_c     7.32296
_cell_angle_alpha  68.91457
_cell_angle_beta   51.27952
_cell_angle_gamma  73.72760
_cell_volume       220.92974
_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 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.14762 0.38143 0.66714 1.00000
  Cl2 Cl 0.82872 0.93998 0.86080 1.00000
  Cl3 Cl 0.64534 0.25583 0.22886 1.00000
  Cl4 Cl 0.17128 0.06002 0.13920 1.00000
  Cl5 Cl 0.85238 0.61857 0.33286 1.00000
  Cl6 Cl 0.35466 0.74417 0.77114 1.00000
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