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Co(I3Br4)2

Alexandria ALEX

Alex-ID: agm072124176 · Space group: P1 (#1)

Basic Information

Formula
Co(I3Br4)2
Alex-ID
agm072124176
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
843.99
ų
Cell a
9.4207
Å
Cell b
10.4409
Å
Cell c
10.9678
Å
α angle
56.26
°
β angle
70.46
°
γ angle
81.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(I3Br4)2
Co
1.00 · 6.7%
I
6.00 · 40.0%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0753
eV/atom
Formation energy
-0.0440
eV/atom
Corrected total energy
-30.4670
eV
Raw total energy
-30.4670
eV

Electronic Structure

Indirect band gap
0.2429
eV
Direct band gap
0.2469
eV
DOS at Fermi level
3.1075
Total magnetisation
1.0025
μB

Additional Information

Prototype ID

AB6C8_1080_spg1

Decomposition

I2Br IBr CoBr3

Computed at

2024-10-06 14:28:42.751117

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: agm072124176).

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 agm072124176
data_agm072124176
_cell_length_a     9.42066
_cell_length_b     10.44091
_cell_length_c     10.96782
_cell_angle_alpha  56.25595
_cell_angle_beta   70.45631
_cell_angle_gamma  81.88965
_cell_volume       843.98926
_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 0.97455 0.02579 0.99502 1.00000
  I1 I 0.45130 0.37007 0.39979 1.00000
  I2 I 0.88748 0.18085 0.30705 1.00000
  I3 I 0.27314 0.73334 0.50427 1.00000
  I4 I 0.54498 0.63552 0.60153 1.00000
  I5 I 0.08737 0.83214 0.70279 1.00000
  I6 I 0.69477 0.26006 0.52543 1.00000
  Br1 Br 0.23383 0.02523 0.85372 1.00000
  Br2 Br 0.78075 0.89341 0.21957 1.00000
  Br3 Br 0.80390 0.56998 0.67369 1.00000
  Br4 Br 0.88011 0.91083 0.89839 1.00000
  Br5 Br 0.87111 0.25885 0.85516 1.00000
  Br6 Br 0.20410 0.45188 0.28637 1.00000
  Br7 Br 0.08566 0.11983 0.10082 1.00000
  Br8 Br 0.22696 0.73222 0.07639 1.00000
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