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KRb2CCl6

Alexandria ALEX

Alex-ID: agm004483641 · Space group: Fm-3m (#225)

Basic Information

Formula
KRb2CCl6
Alex-ID
agm004483641
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
284.54
ų
Cell a
7.3852
Å
Cell b
7.3852
Å
Cell c
7.3816
Å
α angle
59.98
°
β angle
59.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb2CCl6
K
1.00 · 10.0%
C
1.00 · 10.0%
Rb
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.5199
eV/atom
Formation energy
-1.0600
eV/atom
Corrected total energy
-30.3842
eV
Raw total energy
-30.3842
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2452
eV
DOS at Fermi level
3.7845
Total magnetisation
0.7633
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

KCl RbCl C CCl4

Computed at

2023-03-24 18:52:55.874715

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: agm004483641).

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 agm004483641
data_agm004483641
_cell_length_a     7.38518
_cell_length_b     7.38518
_cell_length_c     7.38157
_cell_angle_alpha  59.98386
_cell_angle_beta   59.98386
_cell_angle_gamma  90.00000
_cell_volume       284.54017
_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
  C1 C 0.50000 0.50000 0.00000 1.00000
  Rb1 Rb 0.75000 0.25000 0.50000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
  Cl1 Cl 0.28639 0.28639 0.42722 1.00000
  Cl2 Cl 0.71361 0.71361 0.57278 1.00000
  Cl3 Cl 0.28647 0.28647 0.00000 1.00000
  Cl4 Cl 0.71353 0.71353 0.00000 1.00000
  Cl5 Cl 0.71353 0.28647 0.00000 1.00000
  Cl6 Cl 0.28647 0.71353 0.00000 1.00000
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