Nd2PaIr3
Alexandria ALEXAlex-ID: agm003419086 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_881_spg15
NdPaIr2 Nd5Ir3 NdIr2
2022-02-13 16:25:47.344114
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003419086).
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 agm003419086
data_agm003419086
_cell_length_a 5.82054
_cell_length_b 7.91981
_cell_length_c 7.19649
_cell_angle_alpha 105.80159
_cell_angle_beta 113.85365
_cell_angle_gamma 90.00000
_cell_volume 289.64358
_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
Nd1 Nd 0.69082 0.58282 0.33499 1.00000
Nd2 Nd 0.64416 0.08282 0.33499 1.00000
Nd3 Nd 0.35584 0.91718 0.66501 1.00000
Nd4 Nd 0.30918 0.41718 0.66501 1.00000
Pa1 Pa 0.98475 0.75000 0.00000 1.00000
Pa2 Pa 0.01525 0.25000 1.00000 1.00000
Ir1 Ir 0.51191 0.25000 0.00000 1.00000
Ir2 Ir 0.48809 0.75000 1.00000 1.00000
Ir3 Ir 0.12713 0.07657 0.29880 1.00000
Ir4 Ir 0.82834 0.42343 0.70120 1.00000
Ir5 Ir 0.17166 0.57657 0.29880 1.00000
Ir6 Ir 0.87287 0.92343 0.70120 1.00000
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