BaNa7In5
Alexandria ALEXAlex-ID: agm003679996 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C7_45_spg44
Na2In BaIn2 Na
2022-04-10 07:14:35.146258
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679996).
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 agm003679996
data_agm003679996
_cell_length_a 6.45679
_cell_length_b 8.50101
_cell_length_c 8.50101
_cell_angle_alpha 80.75939
_cell_angle_beta 67.68082
_cell_angle_gamma 67.68082
_cell_volume 399.24470
_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 0.02176 0.97824 0.97824 1.00000
Na1 Na 0.66898 0.33102 0.33102 1.00000
Na2 Na 0.35428 0.64572 0.64572 1.00000
Na3 Na 0.99073 0.35773 0.66081 1.00000
Na4 Na 0.99073 0.66081 0.35773 1.00000
Na5 Na 0.27809 0.22191 0.22191 1.00000
Na6 Na 0.49954 0.78853 0.21239 1.00000
Na7 Na 0.49954 0.21239 0.78853 1.00000
In1 In 0.48935 0.99644 0.51136 1.00000
In2 In 0.00284 0.99644 0.51136 1.00000
In3 In 0.48935 0.51136 0.99644 1.00000
In4 In 0.00284 0.51136 0.99644 1.00000
In5 In 0.71194 0.78806 0.78806 1.00000
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