Ca5Zn2Sn5
Alexandria ALEXAlex-ID: agm005651435 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C5_123_spg71
CaZnSn CaSn
2023-06-18 22:54:39.310823
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005651435).
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 agm005651435
data_agm005651435
_cell_length_a 4.74119
_cell_length_b 8.76858
_cell_length_c 8.80241
_cell_angle_alpha 70.48719
_cell_angle_beta 74.37668
_cell_angle_gamma 74.31486
_cell_volume 325.55960
_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 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.35828 0.33408 0.94936 1.00000
Ca3 Ca 0.35491 0.95407 0.33611 1.00000
Ca4 Ca 0.64509 0.04593 0.66389 1.00000
Ca5 Ca 0.64172 0.66592 0.05064 1.00000
Zn1 Zn 0.84664 0.64769 0.65904 1.00000
Zn2 Zn 0.15336 0.35231 0.34096 1.00000
Sn1 Sn 0.99713 0.69973 0.30602 1.00000
Sn2 Sn 0.24015 0.75880 0.76090 1.00000
Sn3 Sn 0.75985 0.24120 0.23910 1.00000
Sn4 Sn 0.00287 0.30027 0.69398 1.00000
Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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