Cs2Ca2Sb
Alexandria ALEXAlex-ID: agm005506563 · Space group: P4/mbm (#127)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_35_spg127
Ca2Sb Cs
2023-03-20 21:42:04.155023
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005506563).
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 agm005506563
data_agm005506563
_cell_length_a 8.44898
_cell_length_b 8.44898
_cell_length_c 7.32812
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 523.11961
_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 0.68935 0.18935 0.50000 1.00000
Cs2 Cs 0.81065 0.68935 0.50000 1.00000
Cs3 Cs 0.31065 0.81065 0.50000 1.00000
Cs4 Cs 0.18935 0.31065 0.50000 1.00000
Ca1 Ca 0.83728 0.33728 0.00000 1.00000
Ca2 Ca 0.66272 0.83728 0.00000 1.00000
Ca3 Ca 0.16272 0.66272 0.00000 1.00000
Ca4 Ca 0.33728 0.16272 0.00000 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.00000 1.00000
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