ZrU2As3
Alexandria ALEXAlex-ID: agm005653502 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
ZrU2As3
2023-08-07 05:14:13.151505
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653502).
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 agm005653502
data_agm005653502
_cell_length_a 6.95007
_cell_length_b 6.95007
_cell_length_c 12.62945
_cell_angle_alpha 100.61676
_cell_angle_beta 100.61675
_cell_angle_gamma 109.29394
_cell_volume 545.81512
_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 0.91633 0.91633 0.83265 1.00000
Zr2 Zr 0.33367 0.83367 0.66735 1.00000
Zr3 Zr 0.16633 0.66633 0.33265 1.00000
Zr4 Zr 0.08367 0.08367 0.16735 1.00000
U1 U 0.99839 0.49839 0.99678 1.00000
U2 U 0.41795 0.41795 0.83590 1.00000
U3 U 0.83205 0.33205 0.66410 1.00000
U4 U 0.25161 0.25161 0.50322 1.00000
U5 U 0.74839 0.74839 0.49678 1.00000
U6 U 0.66795 0.16795 0.33590 1.00000
U7 U 0.58205 0.58205 0.16410 1.00000
U8 U 0.50161 0.00161 0.00322 1.00000
As1 As 0.16681 0.67532 0.83042 1.00000
As2 As 0.66361 0.15509 0.83042 1.00000
As3 As 0.08319 0.07468 0.66958 1.00000
As4 As 0.58639 0.59491 0.66958 1.00000
As5 As 0.01121 0.51121 0.50000 1.00000
As6 As 0.48879 0.98879 0.50000 1.00000
As7 As 0.40509 0.41361 0.33042 1.00000
As8 As 0.92532 0.91681 0.33042 1.00000
As9 As 0.84491 0.33639 0.16958 1.00000
As10 As 0.32468 0.83319 0.16958 1.00000
As11 As 0.23879 0.23879 0.00000 1.00000
As12 As 0.76121 0.76121 1.00000 1.00000
