K3(GaS2)2
Alexandria ALEXAlex-ID: agm003340960 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_249_spg15
KGaS2 K3GaS3 Ga
2022-01-30 05:30:57.683176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003340960).
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 agm003340960
data_agm003340960
_cell_length_a 7.60756
_cell_length_b 8.37351
_cell_length_c 8.37350
_cell_angle_alpha 77.84671
_cell_angle_beta 84.94940
_cell_angle_gamma 84.94941
_cell_volume 518.10407
_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
K1 K 0.90617 0.99390 0.26432 1.00000
K2 K 0.59383 0.73568 0.00610 1.00000
K3 K 0.09383 0.00610 0.73568 1.00000
K4 K 0.40617 0.26432 0.99390 1.00000
K5 K 0.25000 0.60805 0.39195 1.00000
K6 K 0.75000 0.39195 0.60805 1.00000
Ga1 Ga 0.42677 0.17728 0.41178 1.00000
Ga2 Ga 0.07323 0.58821 0.82272 1.00000
Ga3 Ga 0.57323 0.82272 0.58822 1.00000
Ga4 Ga 0.92677 0.41179 0.17728 1.00000
S1 S 0.49180 0.92925 0.31318 1.00000
S2 S 0.00820 0.68682 0.07075 1.00000
S3 S 0.50820 0.07075 0.68682 1.00000
S4 S 0.99180 0.31318 0.92925 1.00000
S5 S 0.11008 0.26694 0.38173 1.00000
S6 S 0.38992 0.61827 0.73306 1.00000
S7 S 0.88992 0.73306 0.61827 1.00000
S8 S 0.61008 0.38173 0.26694 1.00000
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