Y3CS2
Alexandria ALEXAlex-ID: agm040603582 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
Y3CS2
2025-01-22 08:29:23
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040603582).
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 agm040603582
data_agm040603582
_cell_length_a 12.61301
_cell_length_b 12.02555
_cell_length_c 6.64984
_cell_angle_alpha 79.28122
_cell_angle_beta 69.51911
_cell_angle_gamma 31.19966
_cell_volume 475.94109
_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
Y1 Y 0.66122 0.16034 0.86826 1.00000
Y2 Y 0.16034 0.66122 0.31018 1.00000
Y3 Y 0.58878 0.08966 0.38174 1.00000
Y4 Y 0.08966 0.58878 0.93982 1.00000
Y5 Y 0.46811 0.03189 0.03189 1.00000
Y6 Y 0.03189 0.46811 0.46811 1.00000
Y7 Y 0.93982 0.38174 0.08966 1.00000
Y8 Y 0.38174 0.93982 0.58878 1.00000
Y9 Y 0.31018 0.86826 0.16034 1.00000
Y10 Y 0.86826 0.31018 0.66122 1.00000
Y11 Y 0.78189 0.21811 0.21811 1.00000
Y12 Y 0.21811 0.78189 0.78189 1.00000
C1 C 0.91633 0.91633 0.08367 1.00000
C2 C 0.33367 0.33367 0.16633 1.00000
C3 C 0.16633 0.16633 0.33367 1.00000
C4 C 0.08367 0.08367 0.91633 1.00000
S1 S 0.99735 0.99735 0.50265 1.00000
S2 S 0.41963 0.41963 0.58037 1.00000
S3 S 0.83037 0.83037 0.66963 1.00000
S4 S 0.25265 0.25265 0.74735 1.00000
S5 S 0.74735 0.74735 0.25265 1.00000
S6 S 0.66963 0.66963 0.83037 1.00000
S7 S 0.58037 0.58037 0.41963 1.00000
S8 S 0.50265 0.50265 0.99735 1.00000
