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K2CoBr6

Alexandria ALEX

Alex-ID: agm097704409 · Space group: P4/mmm (#123)

Basic Information

Formula
K2CoBr6
Alex-ID
agm097704409
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
277.09
ų
Cell a
4.9815
Å
Cell b
4.9815
Å
Cell c
11.1658
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2CoBr6
K
2.00 · 22.2%
Co
1.00 · 11.1%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1803
eV/atom
Formation energy
-0.7444
eV/atom
Corrected total energy
-26.0647
eV
Raw total energy
-26.0647
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
12.3403
Total magnetisation
2.4253
μB

Additional Information

Prototype ID

AB2C6_93_spg123

Decomposition

KBr3 CoBr3 KBr

Computed at

2025-04-07 00:15:33

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: agm097704409).

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 agm097704409
data_agm097704409
_cell_length_a     4.98152
_cell_length_b     4.98152
_cell_length_c     11.16584
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.08593
_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 0.50000 0.50000 0.72105 1.00000
  K2 K 0.50000 0.50000 0.27895 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.78390 1.00000
  Br2 Br 0.00000 0.00000 0.21610 1.00000
  Br3 Br 0.50000 0.00000 0.00000 1.00000
  Br4 Br 0.50000 0.00000 0.50000 1.00000
  Br5 Br 0.00000 0.50000 0.00000 1.00000
  Br6 Br 0.00000 0.50000 0.50000 1.00000
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