CrIrBr6
Alexandria ALEXAlex-ID: agm071348898 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_1361_spg212
IrBr3 CrBr3
2024-09-09 21:26:02.254386
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071348898).
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 agm071348898
data_agm071348898
_cell_length_a 10.49084
_cell_length_b 10.49084
_cell_length_c 10.49084
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1154.59700
_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 0.62500 0.62500 0.62500 1.00000
Cr2 Cr 0.87500 0.37500 0.12500 1.00000
Cr3 Cr 0.37500 0.12500 0.87500 1.00000
Cr4 Cr 0.12500 0.87500 0.37500 1.00000
Ir1 Ir 0.12500 0.12500 0.12500 1.00000
Ir2 Ir 0.37500 0.87500 0.62500 1.00000
Ir3 Ir 0.87500 0.62500 0.37500 1.00000
Ir4 Ir 0.62500 0.37500 0.87500 1.00000
Br1 Br 0.87728 0.61558 0.13564 1.00000
Br2 Br 0.62272 0.38442 0.63564 1.00000
Br3 Br 0.12272 0.11558 0.36436 1.00000
Br4 Br 0.37728 0.88442 0.86436 1.00000
Br5 Br 0.13564 0.87728 0.61558 1.00000
Br6 Br 0.63564 0.62272 0.38442 1.00000
Br7 Br 0.36436 0.12272 0.11558 1.00000
Br8 Br 0.86436 0.37728 0.88442 1.00000
Br9 Br 0.61558 0.13564 0.87728 1.00000
Br10 Br 0.38442 0.63564 0.62272 1.00000
Br11 Br 0.11558 0.36436 0.12272 1.00000
Br12 Br 0.88442 0.86436 0.37728 1.00000
Br13 Br 0.86558 0.62728 0.61436 1.00000
Br14 Br 0.63442 0.37272 0.11436 1.00000
Br15 Br 0.36558 0.87272 0.38564 1.00000
Br16 Br 0.13442 0.12728 0.88564 1.00000
Br17 Br 0.12728 0.88564 0.13442 1.00000
Br18 Br 0.87272 0.38564 0.36558 1.00000
Br19 Br 0.37272 0.11436 0.63442 1.00000
Br20 Br 0.62728 0.61436 0.86558 1.00000
Br21 Br 0.38564 0.36558 0.87272 1.00000
Br22 Br 0.88564 0.13442 0.12728 1.00000
Br23 Br 0.61436 0.86558 0.62728 1.00000
Br24 Br 0.11436 0.63442 0.37272 1.00000
