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AlIBr

Alexandria ALEX

Alex-ID: agm005658702 · Space group: C2/m (#12)

Basic Information

Formula
AlIBr
Alex-ID
agm005658702
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.61
ų
Cell a
3.6806
Å
Cell b
9.9616
Å
Cell c
8.0148
Å
α angle
83.85
°
β angle
76.95
°
γ angle
56.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlIBr
Al
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.6524
eV/atom
Corrected total energy
-17.8514
eV
Raw total energy
-17.8514
eV

Electronic Structure

Indirect band gap
2.0059
eV
Direct band gap
2.5313
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1007_spg12

Decomposition

AlI3 Al AlBr3

Computed at

2023-06-16 20:41:20.670787

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: agm005658702).

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 agm005658702
data_agm005658702
_cell_length_a     3.68058
_cell_length_b     9.96159
_cell_length_c     8.01477
_cell_angle_alpha  83.85123
_cell_angle_beta   76.94551
_cell_angle_gamma  56.48315
_cell_volume       238.60734
_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
  Al1 Al 0.70865 0.34913 0.03534 1.00000
  Al2 Al 0.29135 0.65087 0.96466 1.00000
  I1 I 0.84257 0.70093 0.70824 1.00000
  I2 I 0.15743 0.29907 0.29176 1.00000
  Br1 Br 0.49898 0.21687 0.84580 1.00000
  Br2 Br 0.50102 0.78313 0.15420 1.00000
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