B2H7Ir
Alexandria ALEXAlex-ID: agm006197819 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1117_spg6
B2H5 BIr2 BH9
2023-10-17 18:53:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006197819).
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 agm006197819
data_agm006197819
_cell_length_a 2.77447
_cell_length_b 5.40448
_cell_length_c 7.28223
_cell_angle_alpha 132.14209
_cell_angle_beta 90.17647
_cell_angle_gamma 89.78044
_cell_volume 80.96476
_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 0.97104 0.56873 0.90890 1.00000
H2 H 0.97664 0.12026 0.08875 1.00000
H3 H 0.47556 0.61324 0.61938 1.00000
H4 H 0.97303 0.62874 0.29884 1.00000
H5 H 0.47300 0.85898 0.50302 1.00000
H6 H 0.47147 0.96845 0.30215 1.00000
H7 H 0.97070 0.37575 0.77212 1.00000
B1 B 0.47417 0.90101 0.71746 1.00000
B2 B 0.47283 0.72209 0.27324 1.00000
Ir1 Ir 0.97395 0.30012 0.98431 1.00000
Get direct link