BeNbIr2
Alexandria ALEXAlex-ID: agm002802002 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_234_spg122
Be2Ir BeNb3Ir5
2023-03-24 10:58:21.245166
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002802002).
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 agm002802002
data_agm002802002
_cell_length_a 3.89414
_cell_length_b 3.89414
_cell_length_c 8.76022
_cell_angle_alpha 77.15803
_cell_angle_beta 77.15803
_cell_angle_gamma 90.00000
_cell_volume 126.10973
_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
Be1 Be 0.50000 0.50000 0.00000 1.00000
Be2 Be 0.25000 0.75000 0.50000 1.00000
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
Nb2 Nb 0.75000 0.25000 0.50000 1.00000
Ir1 Ir 0.57946 0.12500 0.25000 1.00000
Ir2 Ir 0.17054 0.62500 0.25000 1.00000
Ir3 Ir 0.37500 0.42054 0.75000 1.00000
Ir4 Ir 0.87500 0.82946 0.75000 1.00000
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