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CrBr3

Alexandria ALEX

Alex-ID: agm076452007 · Space group: I4_132 (#214)

Basic Information

Formula
CrBr3
Alex-ID
agm076452007
Elements
2
Sites
16
Space group
I4_132 (#214)
Crystal system
cubic
Volume
577.46
ų
Cell a
9.0862
Å
Cell b
9.0862
Å
Cell c
9.0862
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBr3
Cr
4.00 · 25.0%
Br
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0072
eV/atom
Formation energy
-0.7722
eV/atom
Corrected total energy
-70.9227
eV
Raw total energy
-70.9227
eV

Electronic Structure

Indirect band gap
1.5564
eV
Direct band gap
1.5564
eV
DOS at Fermi level
-0.0002
Total magnetisation
11.9990
μB

Additional Information

Prototype ID

AB3_5402_spg214

Decomposition

CrBr3

Computed at

2025-02-04 11:41:42

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: agm076452007).

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 agm076452007
data_agm076452007
_cell_length_a     9.08619
_cell_length_b     9.08619
_cell_length_c     9.08619
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       577.46169
_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 0.75000 0.75000 0.75000 1.00000
  Cr2 Cr 0.00000 0.75000 0.50000 1.00000
  Cr3 Cr 0.75000 0.50000 0.00000 1.00000
  Cr4 Cr 0.50000 0.00000 0.75000 1.00000
  Br1 Br 0.75968 0.74032 0.25000 1.00000
  Br2 Br 0.50968 0.75968 0.51937 1.00000
  Br3 Br 0.74032 0.99032 0.98063 1.00000
  Br4 Br 0.99032 0.50968 0.25000 1.00000
  Br5 Br 0.25000 0.75968 0.74032 1.00000
  Br6 Br 0.51937 0.50968 0.75968 1.00000
  Br7 Br 0.98063 0.74032 0.99032 1.00000
  Br8 Br 0.25000 0.99032 0.50968 1.00000
  Br9 Br 0.74032 0.25000 0.75968 1.00000
  Br10 Br 0.75968 0.51937 0.50968 1.00000
  Br11 Br 0.99032 0.98063 0.74032 1.00000
  Br12 Br 0.50968 0.25000 0.99032 1.00000
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