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Ba(CdCl3)2

Alexandria ALEX

Alex-ID: agm097660253 · Space group: P1 (#1)

Basic Information

Formula
Ba(CdCl3)2
Alex-ID
agm097660253
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
298.58
ų
Cell a
7.2397
Å
Cell b
6.0066
Å
Cell c
8.1115
Å
α angle
98.16
°
β angle
98.22
°
γ angle
118.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CdCl3)2
Ba
1.00 · 11.1%
Cd
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.9006
eV/atom
Corrected total energy
-28.3983
eV
Raw total energy
-28.3983
eV

Electronic Structure

Indirect band gap
3.1723
eV
Direct band gap
3.2604
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB2C6_605_spg71

Decomposition

CdCl2 BaCl2

Computed at

2025-04-08 12:19:00

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: agm097660253).

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 agm097660253
data_agm097660253
_cell_length_a     7.23967
_cell_length_b     6.00664
_cell_length_c     8.11148
_cell_angle_alpha  98.16274
_cell_angle_beta   98.22194
_cell_angle_gamma  118.22482
_cell_volume       298.58226
_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 0.21882 0.41895 0.75054 1.00000
  Cd1 Cd 0.81168 0.34955 0.10361 1.00000
  Cd2 Cd 0.44188 0.86422 0.40392 1.00000
  Cl1 Cl 0.54728 0.49292 0.06074 1.00000
  Cl2 Cl 0.46387 0.48564 0.47188 1.00000
  Cl3 Cl 0.22651 0.89582 0.61915 1.00000
  Cl4 Cl 0.81601 0.19278 0.38031 1.00000
  Cl5 Cl 0.79190 0.05397 0.84644 1.00000
  Cl6 Cl 0.18207 0.74616 0.11341 1.00000
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