Cs2Ba3Na7
Alexandria ALEXAlex-ID: agm024392484 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_3_spg166
BaNa Cs Na
2025-05-17 04:00:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024392484).
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
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# CIF generated by HEAS from Alexandria entry agm024392484
data_agm024392484
_cell_length_a 7.98738
_cell_length_b 7.98738
_cell_length_c 12.41915
_cell_angle_alpha 72.05950
_cell_angle_beta 107.94050
_cell_angle_gamma 119.82511
_cell_volume 642.34359
_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 0.33842 0.66158 0.51656 1.00000
Cs2 Cs 0.66158 0.33842 0.48344 1.00000
Ba1 Ba 0.00000 0.00000 0.50000 1.00000
Ba2 Ba 0.13791 0.86209 0.90447 1.00000
Ba3 Ba 0.86209 0.13791 0.09553 1.00000
Na1 Na 0.50000 0.50000 0.00000 1.00000
Na2 Na 0.07642 0.38452 0.79226 1.00000
Na3 Na 0.61548 0.92358 0.79226 1.00000
Na4 Na 0.60900 0.39100 0.79074 1.00000
Na5 Na 0.92358 0.61548 0.20774 1.00000
Na6 Na 0.39100 0.60900 0.20926 1.00000
Na7 Na 0.38452 0.07642 0.20774 1.00000
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