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BaCu2SbCl8

Alexandria ALEX

Alex-ID: agm004885752 · Space group: C2/m (#12)

Basic Information

Formula
BaCu2SbCl8
Alex-ID
agm004885752
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
349.45
ų
Cell a
6.2943
Å
Cell b
6.2943
Å
Cell c
9.2434
Å
α angle
89.69
°
β angle
89.69
°
γ angle
72.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCu2SbCl8
Ba
1.00 · 8.3%
Cu
2.00 · 16.7%
Sb
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0573
eV/atom
Formation energy
-1.4737
eV/atom
Corrected total energy
-42.0798
eV
Raw total energy
-42.0798
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7437
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_293_spg12

Decomposition

Cu3Cl4 CuCl2 BaCl2 SbCl3

Computed at

2022-12-19 22:14:24.762517

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: agm004885752).

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 agm004885752
data_agm004885752
_cell_length_a     6.29426
_cell_length_b     6.29426
_cell_length_c     9.24335
_cell_angle_alpha  89.69275
_cell_angle_beta   89.69275
_cell_angle_gamma  72.60596
_cell_volume       349.44680
_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
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.65148 0.65148 0.23461 1.00000
  Cu2 Cu 0.34852 0.34852 0.76539 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.74990 0.23328 0.78662 1.00000
  Cl2 Cl 0.74333 0.74333 0.01544 1.00000
  Cl3 Cl 0.69523 0.69523 0.46817 1.00000
  Cl4 Cl 0.30477 0.30477 0.53183 1.00000
  Cl5 Cl 0.25667 0.25667 0.98456 1.00000
  Cl6 Cl 0.23328 0.74990 0.78662 1.00000
  Cl7 Cl 0.76672 0.25010 0.21338 1.00000
  Cl8 Cl 0.25010 0.76672 0.21338 1.00000
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