Ni2Ir2Pb3
Alexandria ALEXAlex-ID: agm010035181 · Space group: I2_13 (#199)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_92_spg199
NiIr Pb
2024-07-11 02:51:03.965334
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010035181).
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 agm010035181
data_agm010035181
_cell_length_a 7.02724
_cell_length_b 7.02724
_cell_length_c 7.02724
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 267.13577
_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
Ni1 Ni 0.50000 0.00000 0.36089 1.00000
Ni2 Ni 0.36089 0.50000 0.00000 1.00000
Ni3 Ni 0.13911 0.13911 0.13911 1.00000
Ni4 Ni 0.00000 0.36089 0.50000 1.00000
Ir1 Ir 0.75606 0.50000 0.00000 1.00000
Ir2 Ir 0.50000 0.00000 0.75606 1.00000
Ir3 Ir 0.74394 0.74394 0.74394 1.00000
Ir4 Ir 0.00000 0.75606 0.50000 1.00000
Pb1 Pb 0.33677 0.25000 0.58677 1.00000
Pb2 Pb 0.16323 0.75000 0.91323 1.00000
Pb3 Pb 0.91323 0.16323 0.75000 1.00000
Pb4 Pb 0.58677 0.33677 0.25000 1.00000
Pb5 Pb 0.75000 0.91323 0.16323 1.00000
Pb6 Pb 0.25000 0.58677 0.33677 1.00000
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