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CsLa(CoCl4)2

Alexandria ALEX

Alex-ID: agm004895802 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CsLa(CoCl4)2
Alex-ID
agm004895802
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
384.42
ų
Cell a
6.6252
Å
Cell b
6.6252
Å
Cell c
10.8120
Å
α angle
72.16
°
β angle
72.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLa(CoCl4)2
Cs
1.00 · 8.3%
La
1.00 · 8.3%
Co
2.00 · 16.7%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0407
eV/atom
Formation energy
-1.7939
eV/atom
Corrected total energy
-51.5894
eV
Raw total energy
-51.5894
eV

Electronic Structure

Indirect band gap
0.8630
eV
Direct band gap
0.9023
eV
DOS at Fermi level
-0.3556
Total magnetisation
-6.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Cs3(CoCl4)2 CsLa2Cl7 Co CoCl2

Computed at

2022-12-19 17:34:58.347347

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: agm004895802).

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 agm004895802
data_agm004895802
_cell_length_a     6.62524
_cell_length_b     6.62524
_cell_length_c     10.81205
_cell_angle_alpha  72.15865
_cell_angle_beta   72.15865
_cell_angle_gamma  60.00000
_cell_volume       384.42018
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.25312 0.25312 0.24064 1.00000
  Co2 Co 0.74688 0.74688 0.75936 1.00000
  Cl1 Cl 0.18104 0.18104 0.45689 1.00000
  Cl2 Cl 0.59987 0.28470 0.16475 1.00000
  Cl3 Cl 0.81896 0.81896 0.54311 1.00000
  Cl4 Cl 0.95069 0.59987 0.16475 1.00000
  Cl5 Cl 0.04931 0.40013 0.83525 1.00000
  Cl6 Cl 0.28470 0.95069 0.16475 1.00000
  Cl7 Cl 0.71530 0.04931 0.83525 1.00000
  Cl8 Cl 0.40013 0.71530 0.83525 1.00000
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