BaIr3Pb5
Alexandria ALEXAlex-ID: agm072174544 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_1064_spg191
BaPb3 Pb Ir
2024-09-23 13:58:47.248051
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072174544).
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 agm072174544
data_agm072174544
_cell_length_a 5.74276
_cell_length_b 5.74276
_cell_length_c 8.74277
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 249.70111
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ir1 Ir 0.50000 0.50000 0.50000 1.00000
Ir2 Ir 0.50000 0.00000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
Pb2 Pb 0.66667 0.33333 0.76552 1.00000
Pb3 Pb 0.33333 0.66667 0.23448 1.00000
Pb4 Pb 0.33333 0.66667 0.76552 1.00000
Pb5 Pb 0.66667 0.33333 0.23448 1.00000
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