Navigation

HEAS Data Platform · Materials Science Database

KRb(CoCl4)2

Alexandria ALEX

Alex-ID: agm004883773 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
KRb(CoCl4)2
Alex-ID
agm004883773
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
386.60
ų
Cell a
6.8323
Å
Cell b
6.8323
Å
Cell c
10.3446
Å
α angle
70.72
°
β angle
70.72
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRb(CoCl4)2
K
1.00 · 8.3%
Rb
1.00 · 8.3%
Co
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0262
eV/atom
Formation energy
-1.4244
eV/atom
Corrected total energy
-43.4410
eV
Raw total energy
-43.4410
eV

Electronic Structure

Indirect band gap
0.0048
eV
Direct band gap
0.0089
eV
DOS at Fermi level
13.0018
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

CoCl3 Rb3Co2Cl9 K3Co2Cl9

Computed at

2022-12-23 10:51:11.159970

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: agm004883773).

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 agm004883773
data_agm004883773
_cell_length_a     6.83230
_cell_length_b     6.83230
_cell_length_c     10.34457
_cell_angle_alpha  70.71690
_cell_angle_beta   70.71690
_cell_angle_gamma  60.00000
_cell_volume       386.59504
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.24302 0.24302 0.27094 1.00000
  Co2 Co 0.75698 0.75698 0.72906 1.00000
  Cl1 Cl 0.16730 0.16730 0.49811 1.00000
  Cl2 Cl 0.54062 0.31997 0.19704 1.00000
  Cl3 Cl 0.83270 0.83270 0.50189 1.00000
  Cl4 Cl 0.94237 0.54062 0.19704 1.00000
  Cl5 Cl 0.05763 0.45938 0.80296 1.00000
  Cl6 Cl 0.31997 0.94237 0.19704 1.00000
  Cl7 Cl 0.68003 0.05763 0.80296 1.00000
  Cl8 Cl 0.45938 0.68003 0.80296 1.00000
Get direct link