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Cd(IBr3)2

Alexandria ALEX

Alex-ID: agm097378952 · Space group: P1 (#1)

Basic Information

Formula
Cd(IBr3)2
Alex-ID
agm097378952
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
395.74
ų
Cell a
4.3989
Å
Cell b
7.9281
Å
Cell c
11.5754
Å
α angle
98.12
°
β angle
87.33
°
γ angle
97.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(IBr3)2
Cd
1.00 · 11.1%
I
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0537
eV/atom
Formation energy
-0.2533
eV/atom
Corrected total energy
-16.3412
eV
Raw total energy
-16.3412
eV

Electronic Structure

Indirect band gap
1.1829
eV
Direct band gap
1.2621
eV
DOS at Fermi level
-0.0033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1043_spg12

Decomposition

IBr Br CdBr2

Computed at

2025-04-06 19:44:12

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: agm097378952).

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 agm097378952
data_agm097378952
_cell_length_a     4.39890
_cell_length_b     7.92811
_cell_length_c     11.57537
_cell_angle_alpha  98.12163
_cell_angle_beta   87.33149
_cell_angle_gamma  97.85422
_cell_volume       395.74011
_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
  Cd1 Cd 0.52844 0.45805 0.22225 1.00000
  I1 I 0.27132 0.86649 0.88695 1.00000
  I2 I 0.80754 0.30250 0.58354 1.00000
  Br1 Br 0.26020 0.13581 0.22328 1.00000
  Br2 Br 0.57215 0.65160 0.42847 1.00000
  Br3 Br 0.04688 0.51230 0.10006 1.00000
  Br4 Br 0.03724 0.58270 0.73531 1.00000
  Br5 Br 0.44508 0.90857 0.33339 1.00000
  Br6 Br 0.53115 0.08198 0.73676 1.00000
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