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CrBr3Cl2

Alexandria ALEX

Alex-ID: agm071669488 · Space group: P1 (#1)

Basic Information

Formula
CrBr3Cl2
Alex-ID
agm071669488
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
195.48
ų
Cell a
3.6542
Å
Cell b
6.5996
Å
Cell c
8.7600
Å
α angle
93.56
°
β angle
111.52
°
γ angle
93.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBr3Cl2
Cr
1.00 · 16.7%
Br
3.00 · 50.0%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-0.7912
eV/atom
Corrected total energy
-21.8971
eV
Raw total energy
-21.8971
eV

Electronic Structure

Indirect band gap
0.6783
eV
Direct band gap
0.8989
eV
DOS at Fermi level
-0.0603
Total magnetisation
2.9932
μB

Additional Information

Prototype ID

AB2C3_525_spg1

Decomposition

CrBr3 Br CrCl3

Computed at

2024-09-13 13:39:54.681211

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: agm071669488).

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 agm071669488
data_agm071669488
_cell_length_a     3.65420
_cell_length_b     6.59962
_cell_length_c     8.76002
_cell_angle_alpha  93.56467
_cell_angle_beta   111.51898
_cell_angle_gamma  93.09078
_cell_volume       195.48288
_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 0.91757 0.23916 0.92007 1.00000
  Br1 Br 0.54915 0.46814 0.04584 1.00000
  Br2 Br 0.74067 0.46137 0.67865 1.00000
  Br3 Br 0.41295 0.24783 0.41464 1.00000
  Cl1 Cl 0.29363 0.04397 0.79909 1.00000
  Cl2 Cl 0.08604 0.03954 0.14171 1.00000
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