HfU3(PaP3)2
Alexandria ALEXAlex-ID: agm033355017 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_125_spg2
UPa3P4 UP HfU2P3
2025-02-03 00:29:30
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033355017).
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 agm033355017
data_agm033355017
_cell_length_a 8.75648
_cell_length_b 8.75648
_cell_length_c 7.88416
_cell_angle_alpha 76.25524
_cell_angle_beta 103.74476
_cell_angle_gamma 154.43315
_cell_volume 253.03010
_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
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
U1 U 0.50000 0.50000 0.00000 1.00000
U2 U 0.83183 0.16817 0.66402 1.00000
U3 U 0.16817 0.83183 0.33598 1.00000
Pa1 Pa 0.83531 0.16469 0.16785 1.00000
Pa2 Pa 0.16469 0.83531 0.83215 1.00000
P1 P 0.33877 0.66123 0.42106 1.00000
P2 P 0.66691 0.33309 0.08646 1.00000
P3 P 0.66123 0.33877 0.57894 1.00000
P4 P 0.99746 0.00254 0.73742 1.00000
P5 P 0.00254 0.99746 0.26258 1.00000
P6 P 0.33309 0.66691 0.91354 1.00000
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