Co2IBr3
Alexandria ALEXAlex-ID: agm071473768 · Space group: P4_332 (#212)
Basic Information
Formula
Co2IBr3
Alex-ID
agm071473768
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,257.78
ų
Cell a
10.7945
Å
Cell b
10.7945
Å
Cell c
10.7945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Co2IBr3
Co
16.00 · 33.3%
I
8.00 · 16.7%
Br
24.00 · 50.0%
Energy & Stability
Energy above hull
0.0863
eV/atom
Formation energy
-0.1501
eV/atom
Corrected total energy
-173.7347
eV
Raw total energy
-173.7347
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
106.0081
Total magnetisation
47.8506
μB
Additional Information
Prototype ID
AB2C3_6013_spg212
Decomposition
CoI3 Co CoBr2
Computed at
2024-09-09 22:08:43.435038
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: agm071473768).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071473768
data_agm071473768
_cell_length_a 10.79449
_cell_length_b 10.79449
_cell_length_c 10.79449
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1257.78423
_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 0.12500 0.62774 0.62226 1.00000
Co2 Co 0.37500 0.37226 0.12226 1.00000
Co3 Co 0.87500 0.12774 0.87774 1.00000
Co4 Co 0.62500 0.87226 0.37774 1.00000
Co5 Co 0.62226 0.12500 0.62774 1.00000
Co6 Co 0.12226 0.37500 0.37226 1.00000
Co7 Co 0.87774 0.87500 0.12774 1.00000
Co8 Co 0.37774 0.62500 0.87226 1.00000
Co9 Co 0.62774 0.62226 0.12500 1.00000
Co10 Co 0.37226 0.12226 0.37500 1.00000
Co11 Co 0.12774 0.87774 0.87500 1.00000
Co12 Co 0.87226 0.37774 0.62500 1.00000
Co13 Co 0.12500 0.12500 0.12500 1.00000
Co14 Co 0.37500 0.87500 0.62500 1.00000
Co15 Co 0.87500 0.62500 0.37500 1.00000
Co16 Co 0.62500 0.37500 0.87500 1.00000
I1 I 0.37517 0.37517 0.37517 1.00000
I2 I 0.12483 0.62483 0.87517 1.00000
I3 I 0.62483 0.87517 0.12483 1.00000
I4 I 0.87517 0.12483 0.62483 1.00000
I5 I 0.62517 0.12517 0.37483 1.00000
I6 I 0.87483 0.87483 0.87483 1.00000
I7 I 0.12517 0.37483 0.62517 1.00000
I8 I 0.37483 0.62517 0.12517 1.00000
Br1 Br 0.61863 0.38229 0.11470 1.00000
Br2 Br 0.88137 0.61771 0.61470 1.00000
Br3 Br 0.38137 0.88229 0.38530 1.00000
Br4 Br 0.11863 0.11771 0.88530 1.00000
Br5 Br 0.11470 0.61863 0.38229 1.00000
Br6 Br 0.61470 0.88137 0.61771 1.00000
Br7 Br 0.38530 0.38137 0.88229 1.00000
Br8 Br 0.88530 0.11863 0.11771 1.00000
Br9 Br 0.38229 0.11470 0.61863 1.00000
Br10 Br 0.61771 0.61470 0.88137 1.00000
Br11 Br 0.88229 0.38530 0.38137 1.00000
Br12 Br 0.11771 0.88530 0.11863 1.00000
Br13 Br 0.63229 0.36863 0.63530 1.00000
Br14 Br 0.86771 0.63137 0.13530 1.00000
Br15 Br 0.13229 0.13137 0.36470 1.00000
Br16 Br 0.36771 0.86863 0.86470 1.00000
Br17 Br 0.86863 0.86470 0.36771 1.00000
Br18 Br 0.13137 0.36470 0.13229 1.00000
Br19 Br 0.63137 0.13530 0.86771 1.00000
Br20 Br 0.36863 0.63530 0.63229 1.00000
Br21 Br 0.36470 0.13229 0.13137 1.00000
Br22 Br 0.86470 0.36771 0.86863 1.00000
Br23 Br 0.63530 0.63229 0.36863 1.00000
Br24 Br 0.13530 0.86771 0.63137 1.00000
