Navigation

HEAS Data Platform · Materials Science Database

K2Rb3Cl

Alexandria ALEX

Alex-ID: agm071387409 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
K2Rb3Cl
Alex-ID
agm071387409
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
1,538.54
ų
Cell a
11.5585
Å
Cell b
11.5585
Å
Cell c
11.5161
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb3Cl
K
8.00 · 33.3%
Rb
12.00 · 50.0%
Cl
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1001
eV/atom
Formation energy
-0.6508
eV/atom
Corrected total energy
-41.0633
eV
Raw total energy
-41.0633
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
13.0409
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_5987_spg212

Decomposition

K Rb KCl

Computed at

2025-04-13 14:32:30

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: agm071387409).

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 agm071387409
data_agm071387409
_cell_length_a     11.55851
_cell_length_b     11.55851
_cell_length_c     11.51611
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1538.54369
_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 0.17747 0.42706 0.44745 1.00000
  K2 K 0.32253 0.92706 0.80255 1.00000
  K3 K 0.67747 0.07294 0.30255 1.00000
  K4 K 0.82253 0.57294 0.94745 1.00000
  K5 K 0.92706 0.32253 0.19745 1.00000
  K6 K 0.57294 0.82253 0.05255 1.00000
  K7 K 0.07294 0.67747 0.69745 1.00000
  K8 K 0.42706 0.17747 0.55255 1.00000
  Rb1 Rb 0.46162 0.53838 0.75000 1.00000
  Rb2 Rb 0.03838 0.03838 0.50000 1.00000
  Rb3 Rb 0.96162 0.96162 0.00000 1.00000
  Rb4 Rb 0.53838 0.46162 0.25000 1.00000
  Rb5 Rb 0.87493 0.71158 0.33639 1.00000
  Rb6 Rb 0.12507 0.28842 0.83639 1.00000
  Rb7 Rb 0.62507 0.21158 0.91361 1.00000
  Rb8 Rb 0.37493 0.78842 0.41361 1.00000
  Rb9 Rb 0.28842 0.12507 0.16361 1.00000
  Rb10 Rb 0.78842 0.37493 0.58639 1.00000
  Rb11 Rb 0.71158 0.87493 0.66361 1.00000
  Rb12 Rb 0.21158 0.62507 0.08639 1.00000
  Cl1 Cl 0.87488 0.12512 0.75000 1.00000
  Cl2 Cl 0.62512 0.62512 0.50000 1.00000
  Cl3 Cl 0.37488 0.37488 0.00000 1.00000
  Cl4 Cl 0.12512 0.87488 0.25000 1.00000
Get direct link