NaLiZnS2
Alexandria ALEXAlex-ID: agm025200712 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_6_spg12
NaLiZnS2
2024-12-28 03:41:53
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm025200712).
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 agm025200712
data_agm025200712
_cell_length_a 6.94628
_cell_length_b 6.94628
_cell_length_c 9.57348
_cell_angle_alpha 54.32534
_cell_angle_beta 125.67466
_cell_angle_gamma 147.29729
_cell_volume 198.18856
_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 0.20038 0.79962 0.12936 1.00000
Na2 Na 0.79962 0.20038 0.87064 1.00000
Li1 Li 0.64733 0.35267 0.42058 1.00000
Li2 Li 0.35267 0.64733 0.57942 1.00000
Zn1 Zn 0.95518 0.04482 0.31198 1.00000
Zn2 Zn 0.04482 0.95518 0.68802 1.00000
S1 S 0.56898 0.43102 0.84502 1.00000
S2 S 0.43102 0.56898 0.15498 1.00000
S3 S 0.17098 0.82902 0.58765 1.00000
S4 S 0.82902 0.17098 0.41235 1.00000
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