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Ba2CdCl6

Alexandria ALEX

Alex-ID: agm097988652 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2CdCl6
Alex-ID
agm097988652
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
267.12
ų
Cell a
5.0711
Å
Cell b
5.0711
Å
Cell c
10.3872
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdCl6
Ba
2.00 · 22.2%
Cd
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1862
eV/atom
Formation energy
-2.2766
eV/atom
Corrected total energy
-32.7820
eV
Raw total energy
-32.7820
eV

Electronic Structure

Indirect band gap
2.9662
eV
Direct band gap
3.3292
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_587_spg99

Decomposition

CdCl2 BaCl2

Computed at

2025-04-06 19:27:11

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: agm097988652).

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 agm097988652
data_agm097988652
_cell_length_a     5.07110
_cell_length_b     5.07110
_cell_length_c     10.38721
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       267.11751
_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 0.69782 1.00000
  Ba2 Ba 0.00000 0.00000 0.30218 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.50000 0.50000 0.74982 1.00000
  Cl2 Cl 0.50000 0.50000 0.25018 1.00000
  Cl3 Cl 0.00000 0.50000 0.00000 1.00000
  Cl4 Cl 0.00000 0.50000 0.50000 1.00000
  Cl5 Cl 0.50000 0.00000 0.00000 1.00000
  Cl6 Cl 0.50000 0.00000 0.50000 1.00000
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