Navigation

HEAS Data Platform · Materials Science Database

K2Rb3Cl7

Alexandria ALEX

Alex-ID: agm101346348 · Space group: P1 (#1)

Basic Information

Formula
K2Rb3Cl7
Alex-ID
agm101346348
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
459.80
ų
Cell a
8.6526
Å
Cell b
8.2969
Å
Cell c
9.3045
Å
α angle
68.10
°
β angle
58.42
°
γ angle
54.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Rb3Cl7
K
2.00 · 16.7%
Rb
3.00 · 25.0%
Cl
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0515
eV/atom
Formation energy
-1.9337
eV/atom
Corrected total energy
-37.0880
eV
Raw total energy
-37.0880
eV

Electronic Structure

Indirect band gap
2.3725
eV
Direct band gap
2.4140
eV
DOS at Fermi level
0.0000
Total magnetisation
0.2605
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

RbCl3 RbCl KCl

Computed at

2025-05-15 21:31:16

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: agm101346348).

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 agm101346348
data_agm101346348
_cell_length_a     8.65255
_cell_length_b     8.29691
_cell_length_c     9.30446
_cell_angle_alpha  68.09725
_cell_angle_beta   58.42191
_cell_angle_gamma  54.27801
_cell_volume       459.80085
_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 0.68116 0.66693 0.09447 1.00000
  K2 K 0.31873 0.31862 0.90262 1.00000
  Rb1 Rb 0.00399 0.99300 0.99620 1.00000
  Rb2 Rb 0.92099 0.78525 0.50256 1.00000
  Rb3 Rb 0.06448 0.20935 0.49763 1.00000
  Cl1 Cl 0.50248 0.51539 0.50552 1.00000
  Cl2 Cl 0.01384 0.58276 0.20145 1.00000
  Cl3 Cl 0.22216 0.98404 0.19260 1.00000
  Cl4 Cl 0.56353 0.28918 0.36754 1.00000
  Cl5 Cl 0.98965 0.40607 0.79266 1.00000
  Cl6 Cl 0.44254 0.74540 0.63973 1.00000
  Cl7 Cl 0.77645 0.00402 0.80701 1.00000
Get direct link