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K3ReCl8

Alexandria ALEX

Alex-ID: agm005997622 · Space group: C222 (#21)

Basic Information

Formula
K3ReCl8
Alex-ID
agm005997622
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
486.38
ų
Cell a
7.7288
Å
Cell b
7.7288
Å
Cell c
9.1310
Å
α angle
90.00
°
β angle
90.00
°
γ angle
116.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3ReCl8
K
3.00 · 25.0%
Re
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
-1.6096
eV/atom
Corrected total energy
-45.1009
eV
Raw total energy
-45.1009
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
13.4477
Total magnetisation
2.5620
μB

Additional Information

Prototype ID

AB3C8_206_spg21

Decomposition

KReCl6 KCl

Computed at

2023-09-07 23:07:36.990556

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: agm005997622).

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 agm005997622
data_agm005997622
_cell_length_a     7.72878
_cell_length_b     7.72878
_cell_length_c     9.13101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  116.90854
_cell_volume       486.37829
_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 0.00000 0.50000 0.23993 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.00000 0.76007 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.67830 0.32170 0.50000 1.00000
  Cl2 Cl 0.72852 0.27148 0.00000 1.00000
  Cl3 Cl 0.70416 0.70815 0.68115 1.00000
  Cl4 Cl 0.70815 0.70416 0.31885 1.00000
  Cl5 Cl 0.29185 0.29584 0.31885 1.00000
  Cl6 Cl 0.29584 0.29185 0.68115 1.00000
  Cl7 Cl 0.27148 0.72852 0.00000 1.00000
  Cl8 Cl 0.32170 0.67830 0.50000 1.00000
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