Navigation

HEAS Data Platform · Materials Science Database

K(ReCl4)2

Alexandria ALEX

Alex-ID: agm003523955 · Space group: C2/m (#12)

Basic Information

Formula
K(ReCl4)2
Alex-ID
agm003523955
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.61
ų
Cell a
6.6544
Å
Cell b
8.0605
Å
Cell c
8.0605
Å
α angle
82.26
°
β angle
87.37
°
γ angle
87.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K(ReCl4)2
K
1.00 · 9.1%
Re
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.4251
eV/atom
Formation energy
-0.9163
eV/atom
Corrected total energy
-46.1088
eV
Raw total energy
-46.1088
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0052
eV
DOS at Fermi level
12.8202
Total magnetisation
1.1074
μB

Additional Information

Prototype ID

AB2C8_218_spg12

Decomposition

KReCl6 K2ReCl6 ReCl3

Computed at

2022-04-24 20:48:14.179441

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: agm003523955).

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 agm003523955
data_agm003523955
_cell_length_a     6.65441
_cell_length_b     8.06049
_cell_length_c     8.06049
_cell_angle_alpha  82.26090
_cell_angle_beta   87.36856
_cell_angle_gamma  87.36856
_cell_volume       427.61183
_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 0.00000 0.00000 1.00000
  Re1 Re 0.59096 0.75898 0.75898 1.00000
  Re2 Re 0.40904 0.24102 0.24102 1.00000
  Cl1 Cl 0.30439 0.30605 0.97618 1.00000
  Cl2 Cl 0.69561 0.02382 0.69395 1.00000
  Cl3 Cl 0.25226 0.76365 0.76365 1.00000
  Cl4 Cl 0.74774 0.23635 0.23635 1.00000
  Cl5 Cl 0.30439 0.97618 0.30605 1.00000
  Cl6 Cl 0.69561 0.69395 0.02382 1.00000
  Cl7 Cl 0.73703 0.58920 0.58920 1.00000
  Cl8 Cl 0.26297 0.41080 0.41080 1.00000
Get direct link