Na2HS2
Alexandria ALEXAlex-ID: agm003397147 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_1780_spg36
NaHS NaS
2023-03-25 23:45:23.981767
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003397147).
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 agm003397147
data_agm003397147
_cell_length_a 3.23175
_cell_length_b 5.75079
_cell_length_c 10.17704
_cell_angle_alpha 90.00000
_cell_angle_beta 99.13590
_cell_angle_gamma 90.00000
_cell_volume 186.74228
_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 0.05657 0.23172 0.11314 1.00000
Na2 Na 0.19934 0.58645 0.39868 1.00000
Na3 Na 0.80066 0.08645 0.60132 1.00000
Na4 Na 0.94343 0.73172 0.88686 1.00000
H1 H 0.60164 0.82054 0.20328 1.00000
H2 H 0.39836 0.32054 0.79672 1.00000
S1 S 0.55747 0.64003 0.11493 1.00000
S2 S 0.18377 0.08685 0.36754 1.00000
S3 S 0.81623 0.58685 0.63246 1.00000
S4 S 0.44253 0.14003 0.88507 1.00000
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