ZrU2P3
Alexandria ALEXAlex-ID: agm042645321 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
ZrU2P3
2025-01-06 20:43:35
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm042645321).
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 agm042645321
data_agm042645321
_cell_length_a 12.79210
_cell_length_b 12.19632
_cell_length_c 6.70036
_cell_angle_alpha 79.42057
_cell_angle_beta 69.58963
_cell_angle_gamma 30.98979
_cell_volume 489.82566
_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
Zr1 Zr 0.91642 0.91642 0.08358 1.00000
Zr2 Zr 0.33358 0.33358 0.16642 1.00000
Zr3 Zr 0.16642 0.16642 0.33358 1.00000
Zr4 Zr 0.08358 0.08358 0.91642 1.00000
U1 U 0.99907 0.99907 0.50093 1.00000
U2 U 0.41740 0.41740 0.58260 1.00000
U3 U 0.83260 0.83260 0.66740 1.00000
U4 U 0.25093 0.25093 0.74907 1.00000
U5 U 0.74907 0.74907 0.25093 1.00000
U6 U 0.66740 0.66740 0.83260 1.00000
U7 U 0.58260 0.58260 0.41740 1.00000
U8 U 0.50093 0.50093 0.99907 1.00000
P1 P 0.66442 0.16649 0.84286 1.00000
P2 P 0.16649 0.66442 0.32623 1.00000
P3 P 0.58558 0.08351 0.40714 1.00000
P4 P 0.08351 0.58558 0.92377 1.00000
P5 P 0.49084 0.00916 0.00916 1.00000
P6 P 0.00916 0.49084 0.49084 1.00000
P7 P 0.92377 0.40714 0.08351 1.00000
P8 P 0.40714 0.92377 0.58558 1.00000
P9 P 0.32623 0.84286 0.16649 1.00000
P10 P 0.84286 0.32623 0.66442 1.00000
P11 P 0.75916 0.24084 0.24084 1.00000
P12 P 0.24084 0.75916 0.75916 1.00000
