Ca2YS3
Alexandria ALEXAlex-ID: agm005643112 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
CaY4S5 CaS
2023-08-25 03:39:03.927127
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005643112).
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 agm005643112
data_agm005643112
_cell_length_a 6.90517
_cell_length_b 6.90517
_cell_length_c 12.59097
_cell_angle_alpha 100.55367
_cell_angle_beta 100.55367
_cell_angle_gamma 109.39389
_cell_volume 537.09545
_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
Ca1 Ca 0.99946 0.49946 0.99893 1.00000
Ca2 Ca 0.41716 0.41716 0.83432 1.00000
Ca3 Ca 0.83284 0.33284 0.66568 1.00000
Ca4 Ca 0.25054 0.25054 0.50107 1.00000
Ca5 Ca 0.74946 0.74946 0.49893 1.00000
Ca6 Ca 0.66716 0.16716 0.33432 1.00000
Ca7 Ca 0.58284 0.58284 0.16568 1.00000
Ca8 Ca 0.50054 0.00054 0.00107 1.00000
Y1 Y 0.91687 0.91687 0.83373 1.00000
Y2 Y 0.33313 0.83313 0.66627 1.00000
Y3 Y 0.16687 0.66687 0.33373 1.00000
Y4 Y 0.08313 0.08313 0.16627 1.00000
S1 S 0.16606 0.67100 0.83160 1.00000
S2 S 0.66554 0.16061 0.83160 1.00000
S3 S 0.08394 0.07900 0.66840 1.00000
S4 S 0.58446 0.58939 0.66840 1.00000
S5 S 0.00478 0.50478 0.50000 1.00000
S6 S 0.49522 0.99522 0.50000 1.00000
S7 S 0.41061 0.41554 0.33160 1.00000
S8 S 0.92100 0.91606 0.33160 1.00000
S9 S 0.83939 0.33446 0.16840 1.00000
S10 S 0.32900 0.83394 0.16840 1.00000
S11 S 0.24522 0.24522 0.00000 1.00000
S12 S 0.75478 0.75478 0.00000 1.00000
