AcS14I
Alexandria ALEXAlex-ID: agm005756980 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_130_spg74
AcS13 S8I AcS2
2023-07-23 20:49:39.770182
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756980).
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 agm005756980
data_agm005756980
_cell_length_a 11.05777
_cell_length_b 11.05777
_cell_length_c 11.05777
_cell_angle_alpha 125.03515
_cell_angle_beta 97.90463
_cell_angle_gamma 106.76198
_cell_volume 977.63004
_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 0.00000 0.50000 0.00000 1.00000
Ac2 Ac 0.00000 0.00000 0.50000 1.00000
S1 S 0.85806 0.83344 0.02462 1.00000
S2 S 0.14194 0.16656 0.97538 1.00000
S3 S 0.30882 0.33344 0.97538 1.00000
S4 S 0.69118 0.66656 0.02462 1.00000
S5 S 0.03181 0.39241 0.63940 1.00000
S6 S 0.96819 0.60759 0.36060 1.00000
S7 S 0.25301 0.89241 0.36060 1.00000
S8 S 0.74699 0.10759 0.63940 1.00000
S9 S 0.20991 0.36833 0.84158 1.00000
S10 S 0.79009 0.63167 0.15842 1.00000
S11 S 0.02676 0.86833 0.15842 1.00000
S12 S 0.97324 0.13167 0.84158 1.00000
S13 S 0.67379 0.12193 0.07911 1.00000
S14 S 0.32621 0.40532 0.44814 1.00000
S15 S 0.54281 0.62193 0.44814 1.00000
S16 S 0.45719 0.90532 0.07911 1.00000
S17 S 0.32621 0.87807 0.92089 1.00000
S18 S 0.67379 0.59468 0.55186 1.00000
S19 S 0.45719 0.37807 0.55186 1.00000
S20 S 0.54281 0.09468 0.92089 1.00000
S21 S 0.29414 0.69863 0.26007 1.00000
S22 S 0.70586 0.96594 0.40449 1.00000
S23 S 0.93856 0.19863 0.40449 1.00000
S24 S 0.06144 0.46594 0.26007 1.00000
S25 S 0.70586 0.30137 0.73993 1.00000
S26 S 0.29414 0.03406 0.59551 1.00000
S27 S 0.06144 0.80137 0.59551 1.00000
S28 S 0.93856 0.53406 0.73993 1.00000
I1 I 0.58443 0.25000 0.33443 1.00000
I2 I 0.41557 0.75000 0.66557 1.00000
