AlCd(InS3)2
Alexandria ALEXAlex-ID: agm004979080 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_417_spg15
AlInS3 Cd(InS2)2 InS12 AlCdInS4
2022-07-17 18:31:39.212633
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004979080).
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 agm004979080
data_agm004979080
_cell_length_a 6.84110
_cell_length_b 9.43867
_cell_length_c 9.43867
_cell_angle_alpha 91.50891
_cell_angle_beta 71.21764
_cell_angle_gamma 71.21764
_cell_volume 540.50547
_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
Al1 Al 0.25000 0.16651 0.83349 1.00000
Al2 Al 0.75000 0.83349 0.16651 1.00000
Cd1 Cd 0.25000 0.82865 0.17135 1.00000
Cd2 Cd 0.75000 0.17135 0.82865 1.00000
In1 In 0.33972 0.77274 0.59296 1.00000
In2 In 0.16028 0.40704 0.22726 1.00000
In3 In 0.66028 0.22726 0.40704 1.00000
In4 In 0.83972 0.59296 0.77274 1.00000
S1 S 0.12570 0.97028 0.81854 1.00000
S2 S 0.37430 0.18146 0.02972 1.00000
S3 S 0.87430 0.02972 0.18146 1.00000
S4 S 0.62570 0.81854 0.97028 1.00000
S5 S 0.42162 0.89419 0.36027 1.00000
S6 S 0.07838 0.63973 0.10581 1.00000
S7 S 0.57838 0.10581 0.63973 1.00000
S8 S 0.92162 0.36027 0.89419 1.00000
S9 S 0.06664 0.66881 0.54566 1.00000
S10 S 0.43336 0.45434 0.33119 1.00000
S11 S 0.93336 0.33119 0.45434 1.00000
S12 S 0.56664 0.54566 0.66881 1.00000
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