Ba3NaSi
Alexandria ALEXAlex-ID: agm005865239 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_5498_spg11
BaNa Ba2Si
2023-07-04 20:21:16.318797
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005865239).
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 agm005865239
data_agm005865239
_cell_length_a 4.34886
_cell_length_b 10.84042
_cell_length_c 10.47872
_cell_angle_alpha 113.51093
_cell_angle_beta 90.00003
_cell_angle_gamma 90.00014
_cell_volume 452.99277
_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
Ba1 Ba 0.19550 0.02117 0.18487 1.00000
Ba2 Ba 0.19550 0.41666 0.70974 1.00000
Ba3 Ba 0.19550 0.75243 0.50976 1.00000
Ba4 Ba 0.69550 0.00492 0.84434 1.00000
Ba5 Ba 0.69550 0.66913 0.04432 1.00000
Ba6 Ba 0.69550 0.40037 0.36921 1.00000
Na1 Na 0.69549 0.07499 0.50645 1.00000
Na2 Na 0.19550 0.34657 0.04763 1.00000
Si1 Si 0.69550 0.65976 0.70965 1.00000
Si2 Si 0.19550 0.76181 0.84444 1.00000
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