ZnAsS3
Alexandria ALEXAlex-ID: agm002182602 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_86_spg12
AsS2 ZnS
2018-06-10 06:33:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002182602).
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
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# CIF generated by HEAS from Alexandria entry agm002182602
data_agm002182602
_cell_length_a 6.15075
_cell_length_b 6.15075
_cell_length_c 7.54347
_cell_angle_alpha 98.01525
_cell_angle_beta 98.01525
_cell_angle_gamma 120.10361
_cell_volume 237.06372
_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 0.42811 0.07978 0.22695 1.00000
S2 S 0.92022 0.57189 0.77305 1.00000
S3 S 0.26877 0.26877 0.77121 1.00000
S4 S 0.73123 0.73123 0.22879 1.00000
S5 S 0.57189 0.92022 0.77305 1.00000
S6 S 0.07978 0.42811 0.22695 1.00000
As1 As 0.05871 0.05871 0.16695 1.00000
As2 As 0.94129 0.94129 0.83305 1.00000
Zn1 Zn 0.33360 0.66640 1.00000 1.00000
Zn2 Zn 0.66640 0.33360 0.00000 1.00000
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