Cs2CaS
Alexandria ALEXAlex-ID: agm002883045 · Space group: I-42d (#122)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_317_spg122
Cs CaS
2017-03-01 19:43:22
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002883045).
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 agm002883045
data_agm002883045
_cell_length_a 13.81898
_cell_length_b 13.81898
_cell_length_c 10.13096
_cell_angle_alpha 46.99852
_cell_angle_beta 46.99852
_cell_angle_gamma 90.00000
_cell_volume 510.78071
_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
Cs1 Cs 0.45328 0.12500 0.25000 1.00000
Cs2 Cs 0.29672 0.62500 0.25000 1.00000
Cs3 Cs 0.37500 0.54672 0.75000 1.00000
Cs4 Cs 0.87500 0.70328 0.75000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.75000 0.25000 0.50000 1.00000
S1 S 0.50000 0.50000 0.00000 1.00000
S2 S 0.25000 0.75000 0.50000 1.00000
Get direct link