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CoBrF

Alexandria ALEX

Alex-ID: agm005678358 · Space group: C2/m (#12)

Basic Information

Formula
CoBrF
Alex-ID
agm005678358
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
128.32
ų
Cell a
3.5217
Å
Cell b
6.7669
Å
Cell c
5.8495
Å
α angle
106.95
°
β angle
90.00
°
γ angle
105.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoBrF
Co
2.00 · 33.3%
Br
2.00 · 33.3%
F
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.3924
eV/atom
Corrected total energy
-28.7889
eV
Raw total energy
-25.0409
eV

Electronic Structure

Indirect band gap
2.0355
eV
Direct band gap
2.0402
eV
DOS at Fermi level
0.0000
Total magnetisation
5.9957
μB

Additional Information

Prototype ID

ABC_8447_spg12

Decomposition

Co2Br3F CoF2

Computed at

2023-06-17 08:30:20.112396

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: agm005678358).

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 agm005678358
data_agm005678358
_cell_length_a     3.52172
_cell_length_b     6.76688
_cell_length_c     5.84947
_cell_angle_alpha  106.94823
_cell_angle_beta   90.00000
_cell_angle_gamma  105.08297
_cell_volume       128.31625
_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
  Co1 Co 0.74933 0.49865 0.23461 1.00000
  Co2 Co 0.25067 0.50135 0.76539 1.00000
  Br1 Br 0.87668 0.75336 0.66459 1.00000
  Br2 Br 0.12332 0.24664 0.33541 1.00000
  F1 F 0.68249 0.36498 0.86664 1.00000
  F2 F 0.31751 0.63502 0.13337 1.00000
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