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CrBr2

Alexandria ALEX

Alex-ID: agm005503906 · Space group: P-62m (#189)

Basic Information

Formula
CrBr2
Alex-ID
agm005503906
Elements
2
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
309.06
ų
Cell a
7.2148
Å
Cell b
7.2148
Å
Cell c
6.8558
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrBr2
Cr
3.00 · 33.3%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.3613
eV/atom
Formation energy
-0.3315
eV/atom
Corrected total energy
-41.8907
eV
Raw total energy
-41.8907
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1853
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2_1978_spg189

Decomposition

CrBr3 Cr

Computed at

2023-03-19 12:51:32.164030

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: agm005503906).

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 agm005503906
data_agm005503906
_cell_length_a     7.21482
_cell_length_b     7.21482
_cell_length_c     6.85581
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       309.05836
_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 0.33333 0.66667 0.00000 1.00000
  Cr2 Cr 0.66667 0.33333 0.00000 1.00000
  Cr3 Cr 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.31447 0.00000 0.00000 1.00000
  Br2 Br 0.00000 0.31447 0.00000 1.00000
  Br3 Br 0.68553 0.68553 0.00000 1.00000
  Br4 Br 0.67618 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.67618 0.50000 1.00000
  Br6 Br 0.32382 0.32382 0.50000 1.00000
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