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Ba(CoCl3)2

Alexandria ALEX

Alex-ID: agm005678610 · Space group: C2/c (#15)

Basic Information

Formula
Ba(CoCl3)2
Alex-ID
agm005678610
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
557.83
ų
Cell a
7.0337
Å
Cell b
9.2276
Å
Cell c
9.2276
Å
α angle
82.77
°
β angle
75.03
°
γ angle
75.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(CoCl3)2
Ba
2.00 · 11.1%
Co
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0477
eV/atom
Formation energy
-1.5733
eV/atom
Corrected total energy
-75.7059
eV
Raw total energy
-75.7059
eV

Electronic Structure

Indirect band gap
0.5753
eV
Direct band gap
0.5796
eV
DOS at Fermi level
-0.9643
Total magnetisation
12.0000
μB

Additional Information

Prototype ID

AB2C6_714_spg15

Decomposition

CoCl2 BaCl2

Computed at

2023-07-06 17:57:10.578404

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: agm005678610).

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 agm005678610
data_agm005678610
_cell_length_a     7.03372
_cell_length_b     9.22758
_cell_length_c     9.22758
_cell_angle_alpha  82.77195
_cell_angle_beta   75.03137
_cell_angle_gamma  75.03139
_cell_volume       557.83114
_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
  Ba1 Ba 0.25000 0.15450 0.84550 1.00000
  Ba2 Ba 0.75000 0.84550 0.15450 1.00000
  Co1 Co 0.28816 0.63066 0.76546 1.00000
  Co2 Co 0.21184 0.23454 0.36934 1.00000
  Co3 Co 0.71184 0.36934 0.23454 1.00000
  Co4 Co 0.78816 0.76546 0.63066 1.00000
  Cl1 Cl 0.52000 0.70833 0.57078 1.00000
  Cl2 Cl 0.98000 0.42922 0.29167 1.00000
  Cl3 Cl 0.48000 0.29167 0.42922 1.00000
  Cl4 Cl 0.02000 0.57078 0.70833 1.00000
  Cl5 Cl 0.94169 0.85851 0.41022 1.00000
  Cl6 Cl 0.55831 0.58978 0.14149 1.00000
  Cl7 Cl 0.05831 0.14149 0.58978 1.00000
  Cl8 Cl 0.44169 0.41022 0.85851 1.00000
  Cl9 Cl 0.16908 0.81607 0.92865 1.00000
  Cl10 Cl 0.33092 0.07135 0.18393 1.00000
  Cl11 Cl 0.83092 0.18393 0.07135 1.00000
  Cl12 Cl 0.66908 0.92865 0.81607 1.00000
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