H8Ir(Br3N)2
Alexandria ALEXAlex-ID: agm006705606 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D8_2_spg128
H8Ir(Br3N)2
2025-01-26 03:58:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705606).
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 agm006705606
data_agm006705606
_cell_length_a 7.37366
_cell_length_b 7.29732
_cell_length_c 13.42503
_cell_angle_alpha 90.00000
_cell_angle_beta 122.63735
_cell_angle_gamma 90.00000
_cell_volume 608.31102
_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
H1 H 0.59868 0.48551 0.24098 1.00000
H2 H 0.59868 0.01449 0.74098 1.00000
H3 H 0.40132 0.51449 0.75902 1.00000
H4 H 0.40132 0.98551 0.25902 1.00000
H5 H 0.73546 0.46039 0.17276 1.00000
H6 H 0.73546 0.03961 0.67276 1.00000
H7 H 0.26454 0.53961 0.82724 1.00000
H8 H 0.26454 0.96039 0.32724 1.00000
H9 H 0.76834 0.65121 0.25406 1.00000
H10 H 0.76834 0.84879 0.75406 1.00000
H11 H 0.23166 0.34879 0.74594 1.00000
H12 H 0.23166 0.15121 0.24594 1.00000
H13 H 0.86923 0.44625 0.32232 1.00000
H14 H 0.86923 0.05375 0.82232 1.00000
H15 H 0.13077 0.55375 0.67768 1.00000
H16 H 0.13077 0.94625 0.17768 1.00000
Ir1 Ir 0.00000 0.50000 0.00000 1.00000
Ir2 Ir 0.00000 0.00000 0.50000 1.00000
Br1 Br 0.73470 0.30492 0.01267 1.00000
Br2 Br 0.73470 0.19508 0.51267 1.00000
Br3 Br 0.26530 0.69508 0.98733 1.00000
Br4 Br 0.26530 0.80492 0.48733 1.00000
Br5 Br 0.82738 0.78073 0.01895 1.00000
Br6 Br 0.82738 0.71927 0.51895 1.00000
Br7 Br 0.17262 0.21927 0.98105 1.00000
Br8 Br 0.17262 0.28073 0.48105 1.00000
Br9 Br 0.24902 0.48630 0.22151 1.00000
Br10 Br 0.24902 0.01370 0.72151 1.00000
Br11 Br 0.75098 0.51370 0.77849 1.00000
Br12 Br 0.75098 0.98630 0.27849 1.00000
N1 N 0.74356 0.51055 0.24760 1.00000
N2 N 0.74356 0.98945 0.74760 1.00000
N3 N 0.25644 0.48945 0.75240 1.00000
N4 N 0.25644 0.01055 0.25240 1.00000
