Ba2B4Ir5
Alexandria ALEXAlex-ID: agm002199891 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C5_20_spg69
Ba(BIr)2 Ir
2018-07-14 09:28:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002199891).
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 agm002199891
data_agm002199891
_cell_length_a 5.68160
_cell_length_b 6.00959
_cell_length_c 6.35253
_cell_angle_alpha 77.79830
_cell_angle_beta 63.42884
_cell_angle_gamma 61.80291
_cell_volume 170.97027
_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
B1 B 0.79376 0.66626 0.74681 1.00000
B2 B 0.20621 0.33374 0.25319 1.00000
B3 B 0.54060 0.66600 0.25320 1.00000
B4 B 0.45937 0.33400 0.74680 1.00000
Ir1 Ir 0.49999 1.00000 0.00000 1.00000
Ir2 Ir 0.99999 0.50000 1.00000 1.00000
Ir3 Ir 0.49999 0.50000 1.00000 1.00000
Ir4 Ir 0.25008 0.49995 0.49981 1.00000
Ir5 Ir 0.74989 0.50005 0.50019 1.00000
Ba1 Ba 0.85458 0.00004 0.29073 1.00000
Ba2 Ba 0.14539 0.99996 0.70927 1.00000
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