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Cd2I3Br

Alexandria ALEX

Alex-ID: agm005688036 · Space group: P-3m1 (#164)

Basic Information

Formula
Cd2I3Br
Alex-ID
agm005688036
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
463.69
ų
Cell a
7.3845
Å
Cell b
8.5151
Å
Cell c
8.5151
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2I3Br
Cd
4.00 · 33.3%
I
6.00 · 50.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
-0.6367
eV/atom
Corrected total energy
-23.9806
eV
Raw total energy
-23.9806
eV

Electronic Structure

Indirect band gap
2.3256
eV
Direct band gap
2.3355
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1078_spg164

Decomposition

CdI2 CdBr2

Computed at

2023-08-07 06:04:28.316577

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: agm005688036).

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 agm005688036
data_agm005688036
_cell_length_a     7.38451
_cell_length_b     8.51507
_cell_length_c     8.51507
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00011
_cell_volume       463.69083
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Cd4 Cd 0.00000 0.50000 0.50000 1.00000
  I1 I 0.76338 0.16683 0.83317 1.00000
  I2 I 0.76338 0.66634 0.83317 1.00000
  I3 I 0.76338 0.16683 0.33366 1.00000
  I4 I 0.23662 0.83317 0.66634 1.00000
  I5 I 0.23662 0.83317 0.16683 1.00000
  I6 I 0.23662 0.33366 0.16683 1.00000
  Br1 Br 0.20340 0.33333 0.66667 1.00000
  Br2 Br 0.79660 0.66667 0.33333 1.00000
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