CrCoCl3
Alexandria ALEXAlex-ID: agm005288451 · Space group: P6_3/mmc (#194)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_12_spg194
Co CrCl3
2023-04-21 05:01:55.380765
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288451).
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
@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
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# 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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