Ba5Be4
Alexandria ALEXAlex-ID: agm005502925 · Space group: I4/mmm (#139)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A4B5_52_spg139
Be Ba
2023-03-19 11:57:37.228630
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005502925).
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 agm005502925
data_agm005502925
_cell_length_a 7.64815
_cell_length_b 7.64815
_cell_length_c 7.64815
_cell_angle_alpha 99.60745
_cell_angle_beta 99.60745
_cell_angle_gamma 131.77493
_cell_volume 304.52381
_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 0.68633 0.31367 0.00000 1.00000
Ba3 Ba 0.31367 0.68633 0.00000 1.00000
Ba4 Ba 0.31367 0.31367 0.62733 1.00000
Ba5 Ba 0.68633 0.68633 0.37267 1.00000
Be1 Be 0.60940 0.00000 0.60940 1.00000
Be2 Be 0.39060 0.00000 0.39060 1.00000
Be3 Be 0.00000 0.39060 0.39060 1.00000
Be4 Be 0.00000 0.60940 0.60940 1.00000
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