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K6CoBr8

Alexandria ALEX

Alex-ID: agm005996006 · Space group: R-3 (#148)

Basic Information

Formula
K6CoBr8
Alex-ID
agm005996006
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
519.10
ų
Cell a
8.4486
Å
Cell b
8.4486
Å
Cell c
8.4486
Å
α angle
70.54
°
β angle
70.54
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K6CoBr8
K
6.00 · 40.0%
Co
1.00 · 6.7%
Br
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.3915
eV/atom
Corrected total energy
-47.9920
eV
Raw total energy
-47.9920
eV

Electronic Structure

Indirect band gap
0.4883
eV
Direct band gap
0.4883
eV
DOS at Fermi level
0.7278
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB6C8_96_spg148

Decomposition

K2CoBr4 KBr

Computed at

2023-08-31 04:57:42.980358

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: agm005996006).

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 agm005996006
data_agm005996006
_cell_length_a     8.44857
_cell_length_b     8.44857
_cell_length_c     8.44857
_cell_angle_alpha  70.53885
_cell_angle_beta   70.53886
_cell_angle_gamma  70.53885
_cell_volume       519.09592
_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 0.05613 0.47822 0.70421 1.00000
  K2 K 0.29579 0.94387 0.52178 1.00000
  K3 K 0.52178 0.29579 0.94387 1.00000
  K4 K 0.47822 0.70421 0.05613 1.00000
  K5 K 0.70421 0.05613 0.47822 1.00000
  K6 K 0.94387 0.52178 0.29579 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.14854 0.70169 0.90698 1.00000
  Br2 Br 0.09302 0.85146 0.29831 1.00000
  Br3 Br 0.29831 0.09302 0.85146 1.00000
  Br4 Br 0.65452 0.65452 0.65452 1.00000
  Br5 Br 0.34548 0.34548 0.34548 1.00000
  Br6 Br 0.70169 0.90698 0.14854 1.00000
  Br7 Br 0.90698 0.14854 0.70169 1.00000
  Br8 Br 0.85146 0.29831 0.09302 1.00000
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