LaPu2IrN4
Alexandria ALEXAlex-ID: agm004781981 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_128_spg63
LaIr3 La2PuN4 Pu2N3 Ir
2022-07-18 07:23:11.938440
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004781981).
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 agm004781981
data_agm004781981
_cell_length_a 3.42742
_cell_length_b 6.11119
_cell_length_c 11.79756
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 106.28535
_cell_volume 237.19225
_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
La1 La 0.10433 0.20867 0.75000 1.00000
La2 La 0.89567 0.79133 0.25000 1.00000
Pu1 Pu 0.36997 0.73994 0.55227 1.00000
Pu2 Pu 0.63003 0.26006 0.05227 1.00000
Pu3 Pu 0.63003 0.26006 0.44773 1.00000
Pu4 Pu 0.36997 0.73994 0.94773 1.00000
Ir1 Ir 0.84318 0.68636 0.75000 1.00000
Ir2 Ir 0.15682 0.31364 0.25000 1.00000
N1 N 0.26611 0.53223 0.10803 1.00000
N2 N 0.73389 0.46777 0.60803 1.00000
N3 N 0.73389 0.46777 0.89197 1.00000
N4 N 0.26611 0.53223 0.39197 1.00000
N5 N 0.00000 0.00000 0.50000 1.00000
N6 N 0.00000 0.00000 0.00000 1.00000
N7 N 0.44565 0.89129 0.75000 1.00000
N8 N 0.55435 0.10871 0.25000 1.00000
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