Navigation

HEAS Data Platform · Materials Science Database

CsAcCoCl6

Alexandria ALEX

Alex-ID: agm005100362 · Space group: P312 (#149)

Basic Information

Formula
CsAcCoCl6
Alex-ID
agm005100362
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
332.38
ų
Cell a
7.0573
Å
Cell b
7.0247
Å
Cell c
7.7298
Å
α angle
90.09
°
β angle
90.04
°
γ angle
60.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAcCoCl6
Cs
1.00 · 11.1%
Ac
1.00 · 11.1%
Co
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0771
eV/atom
Formation energy
-2.0759
eV/atom
Corrected total energy
-38.2952
eV
Raw total energy
-38.2952
eV

Electronic Structure

Indirect band gap
0.4748
eV
Direct band gap
0.4957
eV
DOS at Fermi level
0.5503
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

Cs3(CoCl4)2 AcCl3 Co CoCl2

Computed at

2022-08-12 10:24:38.553562

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: agm005100362).

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 agm005100362
data_agm005100362
_cell_length_a     7.05732
_cell_length_b     7.02470
_cell_length_c     7.72981
_cell_angle_alpha  90.08643
_cell_angle_beta   90.04171
_cell_angle_gamma  60.15179
_cell_volume       332.37545
_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 0.99930 0.00034 0.99999 1.00000
  Ac1 Ac 0.33170 0.33415 0.49999 1.00000
  Co1 Co 0.66656 0.66671 0.49999 1.00000
  Cl1 Cl 0.95659 0.39701 0.30465 1.00000
  Cl2 Cl 0.39216 0.95541 0.69228 1.00000
  Cl3 Cl 0.65234 0.39068 0.69128 1.00000
  Cl4 Cl 0.95657 0.64639 0.69534 1.00000
  Cl5 Cl 0.39217 0.65241 0.30770 1.00000
  Cl6 Cl 0.65236 0.95695 0.30870 1.00000
Get direct link