CoIBr
Alexandria ALEXAlex-ID: agm079193084 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_8479_spg148
CoI3 Co CoBr2
2025-01-19 16:30:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079193084).
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 agm079193084
data_agm079193084
_cell_length_a 10.67085
_cell_length_b 10.44912
_cell_length_c 8.18551
_cell_angle_alpha 102.93256
_cell_angle_beta 106.04418
_cell_angle_gamma 113.66839
_cell_volume 742.99500
_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 0.61349 0.95820 0.42757 1.00000
Co2 Co 0.38651 0.04178 0.57238 1.00000
Co3 Co 0.96092 0.33927 0.53298 1.00000
Co4 Co 0.03911 0.66074 0.46699 1.00000
Co5 Co 0.34647 0.38122 0.80879 1.00000
Co6 Co 0.65345 0.61871 0.19121 1.00000
I1 I 0.13137 0.47191 0.37944 1.00000
I2 I 0.86870 0.52819 0.62057 1.00000
I3 I 0.48039 0.33104 0.08633 1.00000
I4 I 0.51963 0.66894 0.91375 1.00000
I5 I 0.33352 0.87033 0.24778 1.00000
I6 I 0.66653 0.12971 0.75211 1.00000
Br1 Br 0.34210 0.24104 0.53024 1.00000
Br2 Br 0.65775 0.75888 0.46965 1.00000
Br3 Br 0.23092 0.90045 0.70105 1.00000
Br4 Br 0.76919 0.09954 0.29902 1.00000
Br5 Br 0.89886 0.68616 0.20392 1.00000
Br6 Br 0.10110 0.31388 0.79618 1.00000
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