LaPu3(ZrP2)4
Alexandria ALEXAlex-ID: agm047324924 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
PuZr2P3 PuZrP2 LaP
2025-01-06 21:32:26
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm047324924).
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 agm047324924
data_agm047324924
_cell_length_a 7.82190
_cell_length_b 7.82190
_cell_length_c 7.82190
_cell_angle_alpha 59.43322
_cell_angle_beta 59.43322
_cell_angle_gamma 59.43322
_cell_volume 334.02989
_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 0.00000 0.00000 0.00000 1.00000
Pu1 Pu 0.50000 0.00000 0.50000 1.00000
Pu2 Pu 0.50000 0.50000 0.00000 1.00000
Pu3 Pu 0.00000 0.50000 0.50000 1.00000
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Zr2 Zr 0.50000 0.00000 0.00000 1.00000
Zr3 Zr 0.00000 0.50000 0.00000 1.00000
Zr4 Zr 0.00000 0.00000 0.50000 1.00000
P1 P 0.74045 0.74045 0.25061 1.00000
P2 P 0.74045 0.25061 0.74045 1.00000
P3 P 0.75402 0.75402 0.75402 1.00000
P4 P 0.25061 0.74045 0.74045 1.00000
P5 P 0.74939 0.25955 0.25955 1.00000
P6 P 0.24598 0.24598 0.24598 1.00000
P7 P 0.25955 0.74939 0.25955 1.00000
P8 P 0.25955 0.25955 0.74939 1.00000
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