AcPS4
Alexandria ALEXAlex-ID: agm003735752 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1246_spg11
AcPS4
2022-05-02 09:28:57.022762
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003735752).
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 agm003735752
data_agm003735752
_cell_length_a 6.02669
_cell_length_b 7.72930
_cell_length_c 9.30265
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 130.86825
_cell_volume 327.69637
_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
Ac1 Ac 0.97139 0.65545 0.75000 1.00000
Ac2 Ac 0.02861 0.34455 0.25000 1.00000
P1 P 0.95639 0.14156 0.75000 1.00000
P2 P 0.04361 0.85844 0.25000 1.00000
S1 S 0.60304 0.79771 0.75000 1.00000
S2 S 0.39696 0.20229 0.25000 1.00000
S3 S 0.32184 0.17488 0.75000 1.00000
S4 S 0.67816 0.82512 0.25000 1.00000
S5 S 0.05985 0.69691 0.07911 1.00000
S6 S 0.94015 0.30309 0.57911 1.00000
S7 S 0.05985 0.69691 0.42089 1.00000
S8 S 0.94015 0.30309 0.92089 1.00000
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