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KRbCoCl4

Alexandria ALEX

Alex-ID: agm061630002 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
KRbCoCl4
Alex-ID
agm061630002
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
446.00
ų
Cell a
7.1498
Å
Cell b
7.2077
Å
Cell c
9.0920
Å
α angle
90.00
°
β angle
107.85
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRbCoCl4
K
2.00 · 14.3%
Rb
2.00 · 14.3%
Co
2.00 · 14.3%
Cl
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0098
eV/atom
Formation energy
-1.7268
eV/atom
Corrected total energy
-52.5934
eV
Raw total energy
-52.5934
eV

Electronic Structure

Indirect band gap
0.8590
eV
Direct band gap
0.8769
eV
DOS at Fermi level
-0.4328
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABCD4_43_spg11

Decomposition

KRbCoCl4

Computed at

2024-12-16 23:06:46

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: agm061630002).

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 agm061630002
data_agm061630002
_cell_length_a     7.14984
_cell_length_b     7.20766
_cell_length_c     9.09197
_cell_angle_alpha  90.00000
_cell_angle_beta   107.84539
_cell_angle_gamma  90.00000
_cell_volume       445.99846
_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 0.77435 0.25000 0.56574 1.00000
  K2 K 0.22565 0.75000 0.43426 1.00000
  Rb1 Rb 0.70594 0.25000 0.04309 1.00000
  Rb2 Rb 0.29406 0.75000 0.95691 1.00000
  Co1 Co 0.27788 0.25000 0.21425 1.00000
  Co2 Co 0.72212 0.75000 0.78575 1.00000
  Cl1 Cl 0.51531 0.50465 0.72514 1.00000
  Cl2 Cl 0.48469 0.00465 0.27486 1.00000
  Cl3 Cl 0.48469 0.49535 0.27486 1.00000
  Cl4 Cl 0.51531 0.99535 0.72514 1.00000
  Cl5 Cl 0.07502 0.25000 0.36210 1.00000
  Cl6 Cl 0.92498 0.75000 0.63790 1.00000
  Cl7 Cl 0.12978 0.25000 0.95568 1.00000
  Cl8 Cl 0.87022 0.75000 0.04432 1.00000
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