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Ba2CdBr6

Alexandria ALEX

Alex-ID: agm005589375 · Space group: P2_1/c (#14)

Basic Information

Formula
Ba2CdBr6
Alex-ID
agm005589375
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
634.92
ų
Cell a
7.2725
Å
Cell b
8.5201
Å
Cell c
10.2504
Å
α angle
90.00
°
β angle
91.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CdBr6
Ba
4.00 · 22.2%
Cd
2.00 · 11.1%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0160
eV/atom
Formation energy
-1.7475
eV/atom
Corrected total energy
-61.0674
eV
Raw total energy
-61.0674
eV

Electronic Structure

Indirect band gap
3.3697
eV
Direct band gap
3.3697
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_647_spg14

Decomposition

CdBr2 BaBr2

Computed at

2023-07-06 12:09:22.974885

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: agm005589375).

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 agm005589375
data_agm005589375
_cell_length_a     7.27252
_cell_length_b     8.52007
_cell_length_c     10.25044
_cell_angle_alpha  89.99999
_cell_angle_beta   91.50343
_cell_angle_gamma  90.00000
_cell_volume       634.92274
_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 0.96219 0.38942 0.74435 1.00000
  Ba2 Ba 0.53781 0.88942 0.75565 1.00000
  Ba3 Ba 0.46219 0.11058 0.24435 1.00000
  Ba4 Ba 0.03781 0.61058 0.25565 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.88987 0.97369 0.24337 1.00000
  Br2 Br 0.84011 0.69661 0.55435 1.00000
  Br3 Br 0.82441 0.66481 0.94554 1.00000
  Br4 Br 0.67559 0.16481 0.55446 1.00000
  Br5 Br 0.65989 0.19661 0.94565 1.00000
  Br6 Br 0.61013 0.47369 0.25663 1.00000
  Br7 Br 0.11013 0.02631 0.75663 1.00000
  Br8 Br 0.15989 0.30339 0.44565 1.00000
  Br9 Br 0.17559 0.33519 0.05446 1.00000
  Br10 Br 0.32441 0.83519 0.44554 1.00000
  Br11 Br 0.34011 0.80339 0.05435 1.00000
  Br12 Br 0.38987 0.52631 0.74337 1.00000
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