BaIrPb3
Alexandria ALEXAlex-ID: agm002201173 · Space group: I4mm (#107)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_4_spg107
BaPb3 Ir
2018-06-25 14:52:39
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002201173).
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 agm002201173
data_agm002201173
_cell_length_a 5.10698
_cell_length_b 5.10698
_cell_length_c 6.81582
_cell_angle_alpha 111.97694
_cell_angle_beta 111.97693
_cell_angle_gamma 90.02139
_cell_volume 150.81692
_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
Pb1 Pb 0.74554 0.24451 0.49032 1.00000
Pb2 Pb 0.42364 0.42364 0.84542 1.00000
Pb3 Pb 0.24451 0.74554 0.49032 1.00000
Ir1 Ir 0.65073 0.65073 0.30327 1.00000
Ba1 Ba 0.99755 0.99755 0.99455 1.00000
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