Ba3Na2Zn7
Alexandria ALEXAlex-ID: agm024982714 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_69_spg12
BaZn2 BaZn5 Na
2025-05-17 02:52:05
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024982714).
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 agm024982714
data_agm024982714
_cell_length_a 6.27742
_cell_length_b 6.27742
_cell_length_c 9.98124
_cell_angle_alpha 71.78966
_cell_angle_beta 108.21034
_cell_angle_gamma 119.73320
_cell_volume 318.46159
_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 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.85329 0.14671 0.56002 1.00000
Ba3 Ba 0.14671 0.85329 0.43998 1.00000
Na1 Na 0.67697 0.32303 0.03082 1.00000
Na2 Na 0.32303 0.67697 0.96918 1.00000
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Zn2 Zn 0.43685 0.56315 0.73967 1.00000
Zn3 Zn 0.43689 0.13356 0.74091 1.00000
Zn4 Zn 0.86644 0.56311 0.74091 1.00000
Zn5 Zn 0.56315 0.43685 0.26033 1.00000
Zn6 Zn 0.13356 0.43689 0.25909 1.00000
Zn7 Zn 0.56311 0.86644 0.25909 1.00000
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