Pa3As2S
Alexandria ALEXAlex-ID: agm005648453 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Pa2AsS PaAs
2023-08-25 05:05:47.510388
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648453).
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 agm005648453
data_agm005648453
_cell_length_a 6.96971
_cell_length_b 6.96971
_cell_length_c 12.78687
_cell_angle_alpha 100.40289
_cell_angle_beta 100.40289
_cell_angle_gamma 109.72128
_cell_volume 555.19371
_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
Pa1 Pa 0.16560 0.67811 0.82835 1.00000
Pa2 Pa 0.66275 0.15024 0.82835 1.00000
Pa3 Pa 0.08440 0.07189 0.67165 1.00000
Pa4 Pa 0.58725 0.59976 0.67165 1.00000
Pa5 Pa 0.01455 0.51455 0.50000 1.00000
Pa6 Pa 0.48545 0.98545 0.50000 1.00000
Pa7 Pa 0.40024 0.41275 0.32835 1.00000
Pa8 Pa 0.92811 0.91560 0.32835 1.00000
Pa9 Pa 0.84976 0.33725 0.17165 1.00000
Pa10 Pa 0.32189 0.83440 0.17165 1.00000
Pa11 Pa 0.23545 0.23545 0.00000 1.00000
Pa12 Pa 0.76455 0.76455 1.00000 1.00000
As1 As 0.99763 0.49763 0.99526 1.00000
As2 As 0.41884 0.41884 0.83767 1.00000
As3 As 0.83116 0.33116 0.66233 1.00000
As4 As 0.25237 0.25237 0.50474 1.00000
As5 As 0.74763 0.74763 0.49526 1.00000
As6 As 0.66884 0.16884 0.33767 1.00000
As7 As 0.58116 0.58116 0.16233 1.00000
As8 As 0.50237 0.00237 0.00474 1.00000
S1 S 0.91675 0.91675 0.83349 1.00000
S2 S 0.33325 0.83325 0.66651 1.00000
S3 S 0.16675 0.66675 0.33349 1.00000
S4 S 0.08325 0.08325 0.16651 1.00000
