B3H9Ir2
Alexandria ALEXAlex-ID: agm006192249 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C9_845_spg12
B2H5 BIr2 BH9
2024-02-01 16:47:02
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006192249).
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 agm006192249
data_agm006192249
_cell_length_a 5.94339
_cell_length_b 4.43180
_cell_length_c 5.50483
_cell_angle_alpha 72.38614
_cell_angle_beta 89.96702
_cell_angle_gamma 132.01203
_cell_volume 98.36881
_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
Ir1 Ir 0.32446 0.64894 0.76419 1.00000
Ir2 Ir 0.67554 0.35106 0.23581 1.00000
B1 B 0.31778 0.63589 0.35888 1.00000
B2 B 0.00000 0.00000 0.00000 1.00000
B3 B 0.68222 0.36412 0.64112 1.00000
H1 H 0.92821 0.85885 0.26580 1.00000
H2 H 0.03997 0.41552 0.34467 1.00000
H3 H 0.50000 0.99999 0.00000 1.00000
H4 H 0.96003 0.58448 0.65533 1.00000
H5 H 0.62807 0.58890 0.65473 1.00000
H6 H 0.37193 0.41110 0.34527 1.00000
H7 H 0.07179 0.14114 0.73421 1.00000
H8 H 1.00000 0.50000 0.00000 1.00000
H9 H 0.50000 0.50000 0.00000 1.00000
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