Sr8As3SI4
Alexandria ALEXAlex-ID: agm004727751 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D8_20_spg12
Sr3AsI3 Sr2AsI Sr SrS
2023-02-05 18:13:24.000813
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004727751).
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 agm004727751
data_agm004727751
_cell_length_a 9.14274
_cell_length_b 9.44607
_cell_length_c 9.14241
_cell_angle_alpha 118.94701
_cell_angle_beta 120.00118
_cell_angle_gamma 90.00000
_cell_volume 567.01928
_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
Sr1 Sr 0.23397 0.70022 0.96627 1.00000
Sr2 Sr 0.23398 0.70023 0.46795 1.00000
Sr3 Sr 0.26575 0.29728 0.53151 1.00000
Sr4 Sr 0.73230 0.70022 0.96627 1.00000
Sr5 Sr 0.26770 0.29978 0.03373 1.00000
Sr6 Sr 0.73425 0.70272 0.46849 1.00000
Sr7 Sr 0.76602 0.29977 0.53205 1.00000
Sr8 Sr 0.76603 0.29978 0.03373 1.00000
As1 As 0.50000 0.50000 0.00000 1.00000
As2 As 0.50000 0.50000 0.50000 1.00000
As3 As 0.00000 0.50000 0.50000 1.00000
S1 S 0.00000 0.50000 0.00000 1.00000
I1 I 0.50000 0.00000 0.00000 1.00000
I2 I 0.50000 0.00000 0.50000 1.00000
I3 I 0.00000 0.00000 0.00000 1.00000
I4 I 0.00000 0.00000 0.50000 1.00000
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