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K3Rb2Cl4

Alexandria ALEX

Alex-ID: agm005689733 · Space group: C2/m (#12)

Basic Information

Formula
K3Rb2Cl4
Alex-ID
agm005689733
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.62
ų
Cell a
4.5547
Å
Cell b
8.0681
Å
Cell c
10.5009
Å
α angle
75.27
°
β angle
77.47
°
γ angle
73.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Rb2Cl4
K
3.00 · 33.3%
Rb
2.00 · 22.2%
Cl
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0448
eV/atom
Formation energy
-1.9547
eV/atom
Corrected total energy
-27.8495
eV
Raw total energy
-27.8495
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1008
eV
DOS at Fermi level
1.7612
Total magnetisation
0.1153
μB

Additional Information

Prototype ID

A2B3C4_761_spg12

Decomposition

RbCl Rb KCl

Computed at

2023-06-26 21:04:23.450546

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: agm005689733).

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 agm005689733
data_agm005689733
_cell_length_a     4.55467
_cell_length_b     8.06808
_cell_length_c     10.50095
_cell_angle_alpha  75.27275
_cell_angle_beta   77.47477
_cell_angle_gamma  73.60458
_cell_volume       353.62339
_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
  K2 K 0.20430 0.40455 0.18684 1.00000
  K3 K 0.79570 0.59545 0.81316 1.00000
  Rb1 Rb 0.60270 0.19081 0.60379 1.00000
  Rb2 Rb 0.39730 0.80919 0.39621 1.00000
  Cl1 Cl 0.79839 0.11627 0.28696 1.00000
  Cl2 Cl 0.20161 0.88373 0.71304 1.00000
  Cl3 Cl 0.39918 0.29704 0.90461 1.00000
  Cl4 Cl 0.60082 0.70296 0.09539 1.00000
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