Ac6SiP2S3
Alexandria ALEXAlex-ID: agm045252834 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_1_spg12
Ac4SiPS2 Ac8SiP3S4
2025-02-06 14:57:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045252834).
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 agm045252834
data_agm045252834
_cell_length_a 7.66978
_cell_length_b 7.66978
_cell_length_c 7.61208
_cell_angle_alpha 80.34293
_cell_angle_beta 99.65707
_cell_angle_gamma 59.98169
_cell_volume 365.23641
_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 0.41601 0.91851 0.24418 1.00000
Ac2 Ac 0.25316 0.74684 0.75536 1.00000
Ac3 Ac 0.58399 0.08149 0.75582 1.00000
Ac4 Ac 0.08149 0.58399 0.24418 1.00000
Ac5 Ac 0.74684 0.25316 0.24464 1.00000
Ac6 Ac 0.91851 0.41601 0.75582 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
P1 P 0.33336 0.33336 0.00000 1.00000
P2 P 0.66664 0.66664 0.00000 1.00000
S1 S 0.16632 0.16632 0.50000 1.00000
S2 S 0.83368 0.83368 0.50000 1.00000
S3 S 0.50000 0.50000 0.50000 1.00000
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