S
Alexandria ALEXAlex-ID: agm005286730 · Space group: P3 (#143)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A_751_spg143
S
2023-05-07 22:27:25.383520
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286730).
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 agm005286730
data_agm005286730
_cell_length_a 11.88459
_cell_length_b 11.88459
_cell_length_c 5.51613
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 674.73510
_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
S1 S 0.42179 0.77674 0.98582 1.00000
S2 S 0.14040 0.20444 0.49141 1.00000
S3 S 0.06404 0.85960 0.49141 1.00000
S4 S 0.79556 0.93596 0.49141 1.00000
S5 S 0.15753 0.37275 0.49322 1.00000
S6 S 0.22326 0.64505 0.98582 1.00000
S7 S 0.65018 0.13769 0.15571 1.00000
S8 S 0.35495 0.57821 0.98582 1.00000
S9 S 0.58692 0.48160 0.87776 1.00000
S10 S 0.86231 0.51249 0.15571 1.00000
S11 S 0.21522 0.84247 0.49322 1.00000
S12 S 0.51840 0.10532 0.87776 1.00000
S13 S 0.48751 0.34982 0.15571 1.00000
S14 S 0.89468 0.41308 0.87776 1.00000
S15 S 0.62725 0.78478 0.49322 1.00000
S16 S 0.77355 0.60532 0.01008 1.00000
S17 S 0.39468 0.16822 0.01008 1.00000
S18 S 0.83178 0.22645 0.01008 1.00000
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