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CrCoCl3

Alexandria ALEX

Alex-ID: agm005288451 · Space group: P6_3/mmc (#194)

Basic Information

Formula
CrCoCl3
Alex-ID
agm005288451
Elements
3
Sites
10
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
200.86
ų
Cell a
6.9074
Å
Cell b
6.9074
Å
Cell c
4.8611
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCoCl3
Cr
2.00 · 20.0%
Co
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.7775
eV/atom
Formation energy
-0.4753
eV/atom
Corrected total energy
-45.7706
eV
Raw total energy
-45.7706
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.5673
Total magnetisation
14.2035
μB

Additional Information

Prototype ID

ABC3_12_spg194

Decomposition

Co CrCl3

Computed at

2023-04-21 05:01:55.380765

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: agm005288451).

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 agm005288451
data_agm005288451
_cell_length_a     6.90737
_cell_length_b     6.90737
_cell_length_c     4.86108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       200.85758
_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
  Cr1 Cr 0.66667 0.33333 0.25000 1.00000
  Cr2 Cr 0.33333 0.66667 0.75000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.82170 0.17830 0.75000 1.00000
  Cl2 Cl 0.17830 0.82170 0.25000 1.00000
  Cl3 Cl 0.35659 0.17830 0.75000 1.00000
  Cl4 Cl 0.64341 0.82170 0.25000 1.00000
  Cl5 Cl 0.82170 0.64341 0.75000 1.00000
  Cl6 Cl 0.17830 0.35659 0.25000 1.00000
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