CoI2Cl
Alexandria ALEXAlex-ID: agm005697914 · Space group: Pnna (#52)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_7606_spg14
CoI3 I CoCl2
2023-07-11 22:02:45.663792
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697914).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005697914
data_agm005697914
_cell_length_a 6.11503
_cell_length_b 6.64472
_cell_length_c 10.59052
_cell_angle_alpha 89.99897
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00001
_cell_volume 430.32114
_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
Co1 Co 0.00001 0.25000 0.59628 1.00000
Co2 Co 0.99999 0.75000 0.40372 1.00000
Co3 Co 0.50001 0.25000 0.90372 1.00000
Co4 Co 0.49999 0.75000 0.09628 1.00000
I1 I 0.72332 0.92398 0.92220 1.00000
I2 I 0.27668 0.07602 0.07780 1.00000
I3 I 0.22332 0.57602 0.57780 1.00000
I4 I 0.77668 0.42398 0.42220 1.00000
I5 I 0.72329 0.42398 0.07783 1.00000
I6 I 0.27671 0.57602 0.92217 1.00000
I7 I 0.22329 0.07602 0.42217 1.00000
I8 I 0.77671 0.92398 0.57783 1.00000
Cl1 Cl 0.24994 0.61478 0.24998 1.00000
Cl2 Cl 0.75006 0.38522 0.75002 1.00000
Cl3 Cl 0.74994 0.88522 0.25002 1.00000
Cl4 Cl 0.25006 0.11478 0.74998 1.00000
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