ZrUPa2S5
Alexandria ALEXAlex-ID: agm005159897 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_210_spg36
Zr(PaS2)2 US
2023-01-19 13:53:18.347120
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159897).
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 agm005159897
data_agm005159897
_cell_length_a 3.64920
_cell_length_b 8.23820
_cell_length_c 13.03259
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.79600
_cell_volume 382.06643
_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 0.76003 0.52006 0.53908 1.00000
Zr2 Zr 0.23997 0.47994 0.03908 1.00000
U1 U 0.55443 0.10885 0.94591 1.00000
U2 U 0.44557 0.89115 0.44591 1.00000
Pa1 Pa 0.86558 0.73116 0.80720 1.00000
Pa2 Pa 0.07975 0.15949 0.62940 1.00000
Pa3 Pa 0.13442 0.26884 0.30720 1.00000
Pa4 Pa 0.92025 0.84051 0.12940 1.00000
S1 S 0.38885 0.77769 0.97305 1.00000
S2 S 0.71170 0.42340 0.89498 1.00000
S3 S 0.49786 0.99573 0.75551 1.00000
S4 S 0.24825 0.49649 0.68752 1.00000
S5 S 0.91332 0.82664 0.59134 1.00000
S6 S 0.61115 0.22231 0.47305 1.00000
S7 S 0.28830 0.57660 0.39498 1.00000
S8 S 0.50214 0.00427 0.25551 1.00000
S9 S 0.75175 0.50351 0.18752 1.00000
S10 S 0.08668 0.17336 0.09134 1.00000
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