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Ba(CdBr3)2

Alexandria ALEX

Alex-ID: agm097592908 · Space group: P2 (#3)

Basic Information

Formula
Ba(CdBr3)2
Alex-ID
agm097592908
Elements
3
Sites
9
Space group
P2 (#3)
Crystal system
monoclinic
Volume
335.56
ų
Cell a
5.6315
Å
Cell b
5.7323
Å
Cell c
10.4109
Å
α angle
90.00
°
β angle
86.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CdBr3)2
Ba
1.00 · 11.1%
Cd
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-1.2608
eV/atom
Corrected total energy
-25.1544
eV
Raw total energy
-25.1544
eV

Electronic Structure

Indirect band gap
2.7382
eV
Direct band gap
2.8164
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_696_spg121

Decomposition

CdBr2 BaBr2

Computed at

2025-04-06 18:18:18

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: agm097592908).

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 agm097592908
data_agm097592908
_cell_length_a     5.63148
_cell_length_b     5.73231
_cell_length_c     10.41092
_cell_angle_alpha  90.00000
_cell_angle_beta   86.80963
_cell_angle_gamma  90.00000
_cell_volume       335.55831
_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 0.50000 0.29149 0.00000 1.00000
  Cd1 Cd 0.77172 0.99864 0.34612 1.00000
  Cd2 Cd 0.22828 0.99864 0.65388 1.00000
  Br1 Br 0.97921 0.30474 0.18374 1.00000
  Br2 Br 0.51061 0.80435 0.81928 1.00000
  Br3 Br 0.02079 0.30474 0.81626 1.00000
  Br4 Br 0.00000 0.72700 0.50000 1.00000
  Br5 Br 0.48939 0.80435 0.18072 1.00000
  Br6 Br 0.50000 0.27259 0.50000 1.00000
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