Navigation

HEAS Data Platform · Materials Science Database

I2BrCl

Alexandria ALEX

Alex-ID: agm005698355 · Space group: P3_121 (#152)

Basic Information

Formula
I2BrCl
Alex-ID
agm005698355
Elements
3
Sites
12
Space group
P3_121 (#152)
Crystal system
trigonal
Volume
639.24
ų
Cell a
5.4623
Å
Cell b
5.4625
Å
Cell c
24.7404
Å
α angle
89.98
°
β angle
90.01
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
I2BrCl
I
6.00 · 50.0%
Br
3.00 · 25.0%
Cl
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-20.8813
eV
Raw total energy
-20.8813
eV

Electronic Structure

Indirect band gap
1.5162
eV
Direct band gap
1.5421
eV
DOS at Fermi level
-0.0006
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9112_spg152

Decomposition

IBr ICl

Computed at

2023-07-14 15:35:23.101703

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: agm005698355).

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 agm005698355
data_agm005698355
_cell_length_a     5.46227
_cell_length_b     5.46247
_cell_length_c     24.74037
_cell_angle_alpha  89.98422
_cell_angle_beta   90.00891
_cell_angle_gamma  120.00840
_cell_volume       639.23708
_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
  I1 I 0.82377 0.96358 0.58504 1.00000
  I2 I 0.03597 0.85994 0.91846 1.00000
  I3 I 0.14029 0.17640 0.25173 1.00000
  I4 I 0.96375 0.82374 0.41491 1.00000
  I5 I 0.85995 0.03622 0.08160 1.00000
  I6 I 0.17617 0.14004 0.74826 1.00000
  Br1 Br 0.00022 0.39354 0.16664 1.00000
  Br2 Br 0.39311 0.00010 0.83339 1.00000
  Br3 Br 0.60648 0.60639 0.49998 1.00000
  Cl1 Cl 0.00022 0.31077 0.66661 1.00000
  Cl2 Cl 0.31108 0.00024 0.33335 1.00000
  Cl3 Cl 0.68901 0.68904 0.00005 1.00000
Get direct link