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RbLiCoCl4

Alexandria ALEX

Alex-ID: agm067536636 · Space group: I-4 (#82)

Basic Information

Formula
RbLiCoCl4
Alex-ID
agm067536636
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
227.09
ų
Cell a
6.7723
Å
Cell b
6.7723
Å
Cell c
6.7723
Å
α angle
117.55
°
β angle
117.55
°
γ angle
94.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbLiCoCl4
Rb
1.00 · 14.3%
Li
1.00 · 14.3%
Co
1.00 · 14.3%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.6633
eV/atom
Corrected total energy
-26.6637
eV
Raw total energy
-26.6637
eV

Electronic Structure

Indirect band gap
0.8341
eV
Direct band gap
0.8341
eV
DOS at Fermi level
-0.1865
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD4_4_spg216

Decomposition

RbCoCl3 LiCl

Computed at

2025-04-18 12:22:44

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: agm067536636).

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 agm067536636
data_agm067536636
_cell_length_a     6.77233
_cell_length_b     6.77233
_cell_length_c     6.77233
_cell_angle_alpha  117.54550
_cell_angle_beta   117.54550
_cell_angle_gamma  94.30663
_cell_volume       227.08843
_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
  Rb1 Rb 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.74270 0.13389 0.10439 1.00000
  Cl2 Cl 0.36169 0.25730 0.39119 1.00000
  Cl3 Cl 0.02950 0.63831 0.89561 1.00000
  Cl4 Cl 0.86611 0.97050 0.60881 1.00000
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