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CoIBr

Alexandria ALEX

Alex-ID: agm005681345 · Space group: P2_1/m (#11)

Basic Information

Formula
CoIBr
Alex-ID
agm005681345
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
185.49
ų
Cell a
3.8637
Å
Cell b
6.4059
Å
Cell c
7.5568
Å
α angle
97.38
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoIBr
Co
2.00 · 33.3%
I
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0762
eV/atom
Formation energy
-0.1084
eV/atom
Corrected total energy
-21.3438
eV
Raw total energy
-21.3438
eV

Electronic Structure

Indirect band gap
0.1381
eV
Direct band gap
0.1381
eV
DOS at Fermi level
2.6725
Total magnetisation
5.9811
μB

Additional Information

Prototype ID

ABC_402_spg11

Decomposition

CoI3 Co CoBr2

Computed at

2023-06-17 05:12:20.927640

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: agm005681345).

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 agm005681345
data_agm005681345
_cell_length_a     3.86371
_cell_length_b     6.40591
_cell_length_c     7.55677
_cell_angle_alpha  97.37813
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       185.48582
_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 0.75000 0.27530 0.50001 1.00000
  Co2 Co 0.25000 0.72470 0.49999 1.00000
  I1 I 0.75000 0.62392 0.72984 1.00000
  I2 I 0.25000 0.37608 0.27016 1.00000
  Br1 Br 0.75000 0.88243 0.32363 1.00000
  Br2 Br 0.25000 0.11757 0.67637 1.00000
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