CaZnS
Alexandria ALEXAlex-ID: agm002129342 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_2945_spg160
Zn CaS
2021-11-16 16:53:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002129342).
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 agm002129342
data_agm002129342
_cell_length_a 3.85261
_cell_length_b 3.85261
_cell_length_c 16.14944
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 207.58590
_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 0.00000 0.00000 0.97065 1.00000
S2 S 0.33333 0.66667 0.63731 1.00000
S3 S 0.66667 0.33333 0.30398 1.00000
Zn1 Zn 0.00000 0.00000 0.54892 1.00000
Zn2 Zn 0.33333 0.66667 0.21559 1.00000
Zn3 Zn 0.66667 0.33333 0.88225 1.00000
Ca1 Ca 0.00000 0.00000 0.74573 1.00000
Ca2 Ca 0.33333 0.66667 0.41240 1.00000
Ca3 Ca 0.66667 0.33333 0.07906 1.00000
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