Ba6Na2Cu
Alexandria ALEXAlex-ID: agm005778171 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_406_spg128
BaNa Ba BaCu
2023-07-08 21:42:15.978828
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778171).
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 agm005778171
data_agm005778171
_cell_length_a 8.62374
_cell_length_b 8.62415
_cell_length_c 13.21767
_cell_angle_alpha 90.00000
_cell_angle_beta 90.05313
_cell_angle_gamma 90.00000
_cell_volume 983.02884
_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 0.99341 0.99968 0.25644 1.00000
Ba2 Ba 0.69509 0.80023 0.50273 1.00000
Ba3 Ba 0.70004 0.80495 0.99766 1.00000
Ba4 Ba 0.79996 0.30495 0.50234 1.00000
Ba5 Ba 0.80491 0.30023 0.99727 1.00000
Ba6 Ba 0.50659 0.49968 0.24356 1.00000
Ba7 Ba 0.00659 0.00032 0.74356 1.00000
Ba8 Ba 0.30491 0.19977 0.49727 1.00000
Ba9 Ba 0.29996 0.19505 0.00234 1.00000
Ba10 Ba 0.20004 0.69505 0.49766 1.00000
Ba11 Ba 0.19509 0.69977 0.00273 1.00000
Ba12 Ba 0.49341 0.50032 0.75644 1.00000
Na1 Na 0.99711 0.50424 0.75006 1.00000
Na2 Na 0.50289 0.00424 0.74994 1.00000
Na3 Na 0.49711 0.99576 0.25006 1.00000
Na4 Na 0.00289 0.49576 0.24994 1.00000
Cu1 Cu 0.50000 0.50000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.50000 1.00000
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