BH7Ir2
Alexandria ALEXAlex-ID: agm006197814 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1476_spg8
BIr2 BH9 Ir
2024-02-06 17:41:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197814).
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
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# CIF generated by HEAS from Alexandria entry agm006197814
data_agm006197814
_cell_length_a 4.61386
_cell_length_b 4.00667
_cell_length_c 7.99566
_cell_angle_alpha 129.11919
_cell_angle_beta 41.16697
_cell_angle_gamma 129.26289
_cell_volume 71.78660
_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 0.27320 0.72551 0.23784 1.00000
H2 H 0.66934 0.04145 0.66825 1.00000
H3 H 0.08500 0.49486 0.80654 1.00000
H4 H 0.26510 0.05290 0.13505 1.00000
H5 H 0.47667 0.62954 0.43724 1.00000
H6 H 0.55795 0.20664 0.44919 1.00000
H7 H 0.74397 0.59743 0.72340 1.00000
B1 B 0.08276 0.43866 0.12204 1.00000
Ir1 Ir 0.27369 0.09180 0.73502 1.00000
Ir2 Ir 0.80471 0.77861 0.15360 1.00000
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