Na(AsS2)4
Alexandria ALEXAlex-ID: agm097869342 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_191_spg2
AsS2 NaAsS2
2025-06-22 06:32:56
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097869342).
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 agm097869342
data_agm097869342
_cell_length_a 7.45544
_cell_length_b 7.14602
_cell_length_c 9.73763
_cell_angle_alpha 136.01915
_cell_angle_beta 107.47701
_cell_angle_gamma 77.69944
_cell_volume 343.62227
_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
Na1 Na 0.51875 0.18477 0.04124 1.00000
As1 As 0.99899 0.29530 0.20840 1.00000
As2 As 0.21771 0.92047 0.38268 1.00000
As3 As 0.99295 0.30535 0.88020 1.00000
As4 As 0.80451 0.47666 0.59248 1.00000
S1 S 0.56466 0.13842 0.33183 1.00000
S2 S 0.82354 0.51344 0.11521 1.00000
S3 S 0.69385 0.76274 0.53730 1.00000
S4 S 0.72529 0.67342 0.86649 1.00000
S5 S 0.13278 0.02937 0.94011 1.00000
S6 S 0.34402 0.26834 0.46655 1.00000
S7 S 0.26423 0.58930 0.06540 1.00000
S8 S 0.41871 0.84242 0.57211 1.00000
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