ZrPa2S3
Alexandria ALEXAlex-ID: agm005690902 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
PaS ZrS
2023-08-25 05:00:48.233740
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690902).
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 agm005690902
data_agm005690902
_cell_length_a 6.61674
_cell_length_b 6.61674
_cell_length_c 12.16757
_cell_angle_alpha 100.39751
_cell_angle_beta 100.39788
_cell_angle_gamma 109.64735
_cell_volume 476.44179
_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 0.91732 0.91732 0.83464 1.00000
Zr2 Zr 0.33268 0.83268 0.66536 1.00000
Zr3 Zr 0.16732 0.66732 0.33464 1.00000
Zr4 Zr 0.08268 0.08268 0.16536 1.00000
Pa1 Pa 0.99981 0.49981 0.99961 1.00000
Pa2 Pa 0.41692 0.41692 0.83384 1.00000
Pa3 Pa 0.83308 0.33308 0.66616 1.00000
Pa4 Pa 0.25019 0.25019 0.50039 1.00000
Pa5 Pa 0.74981 0.74981 0.49961 1.00000
Pa6 Pa 0.66692 0.16692 0.33384 1.00000
Pa7 Pa 0.58308 0.58308 0.16616 1.00000
Pa8 Pa 0.50019 0.00019 0.00039 1.00000
S1 S 0.16575 0.67612 0.82912 1.00000
S2 S 0.66338 0.15300 0.82912 1.00000
S3 S 0.08425 0.07388 0.67088 1.00000
S4 S 0.58662 0.59700 0.67088 1.00000
S5 S 0.01177 0.51177 0.50000 1.00000
S6 S 0.48823 0.98823 0.50000 1.00000
S7 S 0.40300 0.41338 0.32912 1.00000
S8 S 0.92612 0.91575 0.32912 1.00000
S9 S 0.84700 0.33662 0.17088 1.00000
S10 S 0.32388 0.83425 0.17088 1.00000
S11 S 0.23823 0.23823 0.00000 1.00000
S12 S 0.76177 0.76177 1.00000 1.00000
