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K(CoBr3)2

Alexandria ALEX

Alex-ID: agm097954086 · Space group: P1 (#1)

Basic Information

Formula
K(CoBr3)2
Alex-ID
agm097954086
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
370.98
ų
Cell a
6.2445
Å
Cell b
6.7492
Å
Cell c
9.4605
Å
α angle
100.84
°
β angle
83.99
°
γ angle
73.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(CoBr3)2
K
1.00 · 11.1%
Co
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1149
eV/atom
Formation energy
-0.5190
eV/atom
Corrected total energy
-30.0576
eV
Raw total energy
-30.0576
eV

Electronic Structure

Indirect band gap
0.0620
eV
Direct band gap
0.0845
eV
DOS at Fermi level
6.4968
Total magnetisation
7.0795
μB

Additional Information

Prototype ID

AB2C6_1699_spg2

Decomposition

CoBr2 K2CoBr4 CoBr3

Computed at

2025-04-08 13:25:44

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: agm097954086).

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 agm097954086
data_agm097954086
_cell_length_a     6.24453
_cell_length_b     6.74923
_cell_length_c     9.46046
_cell_angle_alpha  100.83980
_cell_angle_beta   83.99233
_cell_angle_gamma  73.88587
_cell_volume       370.98304
_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
  K1 K 0.35663 0.34311 0.17117 1.00000
  Co1 Co 0.74973 0.92614 0.77928 1.00000
  Co2 Co 0.37321 0.00158 0.61862 1.00000
  Br1 Br 0.63827 0.81997 0.98305 1.00000
  Br2 Br 0.20113 0.09110 0.42702 1.00000
  Br3 Br 0.83114 0.43465 0.15522 1.00000
  Br4 Br 0.13034 0.91289 0.79180 1.00000
  Br5 Br 0.71448 0.70507 0.55866 1.00000
  Br6 Br 0.50508 0.26551 0.76519 1.00000
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