Cs3Na2SnAs3
Alexandria ALEXAlex-ID: agm034207695 · Space group: Cmce (#64)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D3_20_spg64
Cs3Na2SnAs3
2024-09-30 15:10:05.721014
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034207695).
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 agm034207695
data_agm034207695
_cell_length_a 11.18529
_cell_length_b 11.18529
_cell_length_c 16.86224
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 142.93028
_cell_volume 1271.66721
_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 0.10502 0.43845 0.67218 1.00000
Cs2 Cs 0.73326 0.73326 0.67696 1.00000
Cs3 Cs 0.23326 0.23326 0.82304 1.00000
Cs4 Cs 0.76674 0.76674 0.17696 1.00000
Cs5 Cs 0.93845 0.60502 0.82782 1.00000
Cs6 Cs 0.56155 0.89498 0.32782 1.00000
Cs7 Cs 0.39498 0.06155 0.17218 1.00000
Cs8 Cs 0.06155 0.39498 0.17218 1.00000
Cs9 Cs 0.89498 0.56155 0.32782 1.00000
Cs10 Cs 0.43845 0.10502 0.67218 1.00000
Cs11 Cs 0.60502 0.93845 0.82782 1.00000
Cs12 Cs 0.26674 0.26674 0.32304 1.00000
Na1 Na 0.91895 0.08105 0.00000 1.00000
Na2 Na 0.58105 0.41895 0.50000 1.00000
Na3 Na 0.08105 0.91895 0.00000 1.00000
Na4 Na 0.41895 0.58105 0.50000 1.00000
Na5 Na 0.75395 0.24605 0.00000 1.00000
Na6 Na 0.74605 0.25395 0.50000 1.00000
Na7 Na 0.24605 0.75395 0.00000 1.00000
Na8 Na 0.25395 0.74605 0.50000 1.00000
Sn1 Sn 0.08791 0.91209 0.50000 1.00000
Sn2 Sn 0.41209 0.58791 0.00000 1.00000
Sn3 Sn 0.91209 0.08791 0.50000 1.00000
Sn4 Sn 0.58791 0.41209 0.00000 1.00000
As1 As 0.87971 0.56292 0.09380 1.00000
As2 As 0.43708 0.12029 0.90620 1.00000
As3 As 0.62029 0.93708 0.59380 1.00000
As4 As 0.93708 0.62029 0.59380 1.00000
As5 As 0.12029 0.43708 0.90620 1.00000
As6 As 0.56292 0.87971 0.09380 1.00000
As7 As 0.37971 0.06292 0.40620 1.00000
As8 As 0.20352 0.20352 0.58500 1.00000
As9 As 0.70352 0.70352 0.91500 1.00000
As10 As 0.29648 0.29648 0.08500 1.00000
As11 As 0.06292 0.37971 0.40620 1.00000
As12 As 0.79648 0.79648 0.41500 1.00000
