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Cu2SbCl6

Alexandria ALEX

Alex-ID: agm005708656 · Space group: C2/c (#15)

Basic Information

Formula
Cu2SbCl6
Alex-ID
agm005708656
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
531.25
ų
Cell a
6.7509
Å
Cell b
9.1013
Å
Cell c
9.1013
Å
α angle
84.08
°
β angle
77.29
°
γ angle
77.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2SbCl6
Cu
4.00 · 22.2%
Sb
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-1.0065
eV/atom
Corrected total energy
-58.0473
eV
Raw total energy
-58.0473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
12.6268
Total magnetisation
2.0343
μB

Additional Information

Prototype ID

AB2C6_847_spg15

Decomposition

Cu3Cl4 SbCl3 CuCl2

Computed at

2023-07-06 20:04:40.054714

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: agm005708656).

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 agm005708656
data_agm005708656
_cell_length_a     6.75089
_cell_length_b     9.10130
_cell_length_c     9.10130
_cell_angle_alpha  84.07745
_cell_angle_beta   77.29086
_cell_angle_gamma  77.29085
_cell_volume       531.25264
_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 0.36339 0.48438 0.66727 1.00000
  Cu2 Cu 0.13661 0.33273 0.51562 1.00000
  Cu3 Cu 0.63661 0.51562 0.33273 1.00000
  Cu4 Cu 0.86339 0.66727 0.48438 1.00000
  Sb1 Sb 0.25000 0.08848 0.91152 1.00000
  Sb2 Sb 0.75000 0.91152 0.08848 1.00000
  Cl1 Cl 0.49749 0.67782 0.54264 1.00000
  Cl2 Cl 0.00251 0.45736 0.32218 1.00000
  Cl3 Cl 0.50251 0.32218 0.45736 1.00000
  Cl4 Cl 0.99749 0.54264 0.67782 1.00000
  Cl5 Cl 0.86478 0.88868 0.35558 1.00000
  Cl6 Cl 0.63522 0.64442 0.11132 1.00000
  Cl7 Cl 0.13522 0.11132 0.64442 1.00000
  Cl8 Cl 0.36478 0.35558 0.88868 1.00000
  Cl9 Cl 0.14437 0.81481 0.94783 1.00000
  Cl10 Cl 0.35563 0.05217 0.18519 1.00000
  Cl11 Cl 0.85563 0.18519 0.05217 1.00000
  Cl12 Cl 0.64437 0.94783 0.81481 1.00000
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