Ca3IBr5
Alexandria ALEXAlex-ID: agm005962995 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_12_spg65
CaI2 CaBr2
2023-07-31 18:01:54.335812
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962995).
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 agm005962995
data_agm005962995
_cell_length_a 4.44931
_cell_length_b 9.67344
_cell_length_c 15.79131
_cell_angle_alpha 107.83580
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 646.99535
_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
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.00000 1.00000
Ca3 Ca 0.00000 0.32435 0.64870 1.00000
Ca4 Ca 0.50000 0.16348 0.32695 1.00000
Ca5 Ca 0.50000 0.83652 0.67305 1.00000
Ca6 Ca 0.00000 0.67565 0.35130 1.00000
I1 I 0.50000 0.39653 0.79305 1.00000
I2 I 0.50000 0.60347 0.20695 1.00000
Br1 Br 0.00000 0.30294 1.00000 1.00000
Br2 Br 0.00000 0.69706 0.00000 1.00000
Br3 Br 0.00000 0.02734 0.66394 1.00000
Br4 Br 0.50000 0.26253 0.52506 1.00000
Br5 Br 0.50000 0.93540 0.87081 1.00000
Br6 Br 0.00000 0.63661 0.66394 1.00000
Br7 Br 0.00000 0.36339 0.33606 1.00000
Br8 Br 0.50000 0.06460 0.12919 1.00000
Br9 Br 0.50000 0.73747 0.47494 1.00000
Br10 Br 0.00000 0.97266 0.33606 1.00000
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