Navigation

HEAS Data Platform · Materials Science Database

CrBr7

Alexandria ALEX

Alex-ID: agm005493025 · Space group: Fm-3m (#225)

Basic Information

Formula
CrBr7
Alex-ID
agm005493025
Elements
2
Sites
8
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
206.36
ų
Cell a
6.6330
Å
Cell b
6.6330
Å
Cell c
6.6330
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBr7
Cr
1.00 · 12.5%
Br
7.00 · 87.5%

Energy & Stability

Energy above hull
0.9554
eV/atom
Formation energy
0.5657
eV/atom
Corrected total energy
-16.8076
eV
Raw total energy
-16.8076
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0367
eV
DOS at Fermi level
13.5521
Total magnetisation
2.7100
μB

Additional Information

Prototype ID

AB7_0_spg225

Decomposition

CrBr3 Br

Computed at

2023-03-18 19:16:26.893112

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: agm005493025).

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 agm005493025
data_agm005493025
_cell_length_a     6.63304
_cell_length_b     6.63304
_cell_length_c     6.63304
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       206.35915
_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
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.00000 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.50000 0.00000 1.00000
  Br6 Br 0.00000 0.50000 0.50000 1.00000
  Br7 Br 0.50000 0.50000 0.50000 1.00000
Get direct link