Zn(GaS2)2
Alexandria ALEXAlex-ID: agm005272004 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_38_spg2
Zn(GaS2)2
2024-10-08 18:13:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005272004).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm005272004
data_agm005272004
_cell_length_a 6.37319
_cell_length_b 12.56941
_cell_length_c 13.09202
_cell_angle_alpha 115.18854
_cell_angle_beta 97.81797
_cell_angle_gamma 102.92500
_cell_volume 892.64367
_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
Zn1 Zn 0.12970 0.87970 0.75939 1.00000
Zn2 Zn 0.87030 0.12030 0.24061 1.00000
Zn3 Zn 0.29792 0.04792 0.09585 1.00000
Zn4 Zn 0.70208 0.95208 0.90415 1.00000
Zn5 Zn 0.46719 0.21719 0.43438 1.00000
Zn6 Zn 0.53281 0.78281 0.56562 1.00000
Ga1 Ga 0.54304 0.15895 0.74592 1.00000
Ga2 Ga 0.70288 0.58697 0.74592 1.00000
Ga3 Ga 0.45696 0.84105 0.25408 1.00000
Ga4 Ga 0.29712 0.41303 0.25408 1.00000
Ga5 Ga 0.70863 0.32311 0.08148 1.00000
Ga6 Ga 0.87285 0.75838 0.08148 1.00000
Ga7 Ga 0.29137 0.67689 0.91852 1.00000
Ga8 Ga 0.12715 0.24162 0.91852 1.00000
Ga9 Ga 0.86853 0.51534 0.40405 1.00000
Ga10 Ga 0.03552 0.88871 0.40405 1.00000
Ga11 Ga 0.13147 0.48466 0.59595 1.00000
Ga12 Ga 0.96448 0.11129 0.59595 1.00000
S1 S 0.48089 0.96708 0.73197 1.00000
S2 S 0.75108 0.76488 0.73197 1.00000
S3 S 0.51911 0.03292 0.26803 1.00000
S4 S 0.24892 0.23512 0.26803 1.00000
S5 S 0.65807 0.14312 0.08310 1.00000
S6 S 0.92503 0.93998 0.08310 1.00000
S7 S 0.34193 0.85688 0.91690 1.00000
S8 S 0.07497 0.06002 0.91690 1.00000
S9 S 0.83979 0.34363 0.43335 1.00000
S10 S 0.09356 0.08972 0.43335 1.00000
S11 S 0.16021 0.65637 0.56665 1.00000
S12 S 0.90644 0.91028 0.56665 1.00000
S13 S 0.99391 0.48600 0.23610 1.00000
S14 S 0.74219 0.75010 0.23610 1.00000
S15 S 0.00609 0.51400 0.76390 1.00000
S16 S 0.25781 0.24990 0.76390 1.00000
S17 S 0.82352 0.31671 0.91732 1.00000
S18 S 0.59380 0.60060 0.91732 1.00000
S19 S 0.17648 0.68329 0.08268 1.00000
S20 S 0.40620 0.39940 0.08268 1.00000
S21 S 0.67715 0.18793 0.60425 1.00000
S22 S 0.42710 0.41632 0.60425 1.00000
S23 S 0.32285 0.81207 0.39575 1.00000
S24 S 0.57290 0.58368 0.39575 1.00000
