Navigation

HEAS Data Platform · Materials Science Database

AlCrBr6

Alexandria ALEX

Alex-ID: agm005800295 · Space group: C2/m (#12)

Basic Information

Formula
AlCrBr6
Alex-ID
agm005800295
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
247.34
ų
Cell a
6.3045
Å
Cell b
7.3087
Å
Cell c
7.3087
Å
α angle
128.91
°
β angle
98.19
°
γ angle
98.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlCrBr6
Al
1.00 · 12.5%
Cr
1.00 · 12.5%
Br
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.7955
eV/atom
Corrected total energy
-29.7704
eV
Raw total energy
-29.7704
eV

Electronic Structure

Indirect band gap
0.5096
eV
Direct band gap
0.5175
eV
DOS at Fermi level
-0.1205
Total magnetisation
2.9985
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

CrBr3 AlBr3

Computed at

2023-07-26 22:03:39.987604

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: agm005800295).

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 agm005800295
data_agm005800295
_cell_length_a     6.30447
_cell_length_b     7.30868
_cell_length_c     7.30868
_cell_angle_alpha  128.90644
_cell_angle_beta   98.19250
_cell_angle_gamma  98.19248
_cell_volume       247.34093
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.75430 0.62367 0.88591 1.00000
  Br2 Br 0.75430 0.88591 0.62367 1.00000
  Br3 Br 0.24570 0.11409 0.37633 1.00000
  Br4 Br 0.24570 0.37633 0.11409 1.00000
  Br5 Br 0.74541 0.25546 0.25546 1.00000
  Br6 Br 0.25459 0.74454 0.74454 1.00000
Get direct link