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K2Re(BrCl2)2

Alexandria ALEX

Alex-ID: agm004565481 · Space group: C2/m (#12)

Basic Information

Formula
K2Re(BrCl2)2
Alex-ID
agm004565481
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
275.17
ų
Cell a
7.3660
Å
Cell b
7.2385
Å
Cell c
7.2385
Å
α angle
59.66
°
β angle
60.74
°
γ angle
60.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Re(BrCl2)2
K
2.00 · 22.2%
Re
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.4372
eV/atom
Corrected total energy
-35.9484
eV
Raw total energy
-35.9484
eV

Electronic Structure

Indirect band gap
1.0966
eV
Direct band gap
1.1248
eV
DOS at Fermi level
-0.0122
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C2D4_166_spg139

Decomposition

K2ReBr6 K2ReCl6

Computed at

2022-06-19 13:22:44.196915

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: agm004565481).

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 agm004565481
data_agm004565481
_cell_length_a     7.36598
_cell_length_b     7.23852
_cell_length_c     7.23852
_cell_angle_alpha  59.65743
_cell_angle_beta   60.73583
_cell_angle_gamma  60.73583
_cell_volume       275.16692
_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 0.27620 0.74680 0.74680 1.00000
  K2 K 0.72380 0.25320 0.25320 1.00000
  Re1 Re 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.19871 0.23975 0.23975 1.00000
  Br2 Br 0.80129 0.76025 0.76025 1.00000
  Cl1 Cl 0.30832 0.73339 0.19935 1.00000
  Cl2 Cl 0.69168 0.80065 0.26661 1.00000
  Cl3 Cl 0.69168 0.26661 0.80065 1.00000
  Cl4 Cl 0.30832 0.19935 0.73339 1.00000
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