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KCo(HBr4)2

Alexandria ALEX

Alex-ID: agm007742657 · Space group: P-1 (#2)

Basic Information

Formula
KCo(HBr4)2
Alex-ID
agm007742657
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
410.84
ų
Cell a
8.0968
Å
Cell b
5.6599
Å
Cell c
9.1872
Å
α angle
87.44
°
β angle
102.36
°
γ angle
90.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCo(HBr4)2
K
1.00 · 8.3%
Co
1.00 · 8.3%
H
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0744
eV/atom
Formation energy
-0.4335
eV/atom
Corrected total energy
-33.2910
eV
Raw total energy
-33.2910
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
5.9159
Total magnetisation
0.0931
μB

Additional Information

Prototype ID

ABC2D8_516_spg12

Decomposition

KHBr2 CoBr3 Br HBr

Computed at

2024-03-15 18:24:14.835087

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: agm007742657).

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 agm007742657
data_agm007742657
_cell_length_a     8.09675
_cell_length_b     5.65987
_cell_length_c     9.18716
_cell_angle_alpha  87.44095
_cell_angle_beta   102.36460
_cell_angle_gamma  90.30022
_cell_volume       410.83621
_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 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.27411 0.24367 0.71052 1.00000
  H2 H 0.72589 0.75633 0.28948 1.00000
  Br1 Br 0.87103 0.26370 0.79771 1.00000
  Br2 Br 0.13321 0.23705 0.20084 1.00000
  Br3 Br 0.73961 0.00185 0.09311 1.00000
  Br4 Br 0.12897 0.73630 0.20229 1.00000
  Br5 Br 0.86679 0.76295 0.79916 1.00000
  Br6 Br 0.26039 0.99815 0.90689 1.00000
  Br7 Br 0.66337 0.56920 0.38117 1.00000
  Br8 Br 0.33663 0.43080 0.61883 1.00000
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