Pu4HfP5
Alexandria ALEXAlex-ID: agm058503028 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C5_62_spg12
PuHfP2 PuP
2024-11-02 20:23:36.817976
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058503028).
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 agm058503028
data_agm058503028
_cell_length_a 6.82216
_cell_length_b 6.82216
_cell_length_c 9.65127
_cell_angle_alpha 61.72002
_cell_angle_beta 61.72002
_cell_angle_gamma 33.42968
_cell_volume 215.06453
_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
Pu1 Pu 0.39703 0.39703 0.40062 1.00000
Pu2 Pu 0.80206 0.80206 0.80527 1.00000
Pu3 Pu 0.19794 0.19794 0.19473 1.00000
Pu4 Pu 0.60297 0.60297 0.59938 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
P1 P 0.80443 0.80443 0.28762 1.00000
P2 P 0.19557 0.19557 0.71238 1.00000
P3 P 0.59208 0.59208 0.09542 1.00000
P4 P 0.00000 0.00000 0.50000 1.00000
P5 P 0.40792 0.40792 0.90458 1.00000
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