Ba3Be5
Alexandria ALEXAlex-ID: agm005498520 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B5_147_spg65
Be Ba
2023-03-18 08:52:43.151010
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005498520).
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 agm005498520
data_agm005498520
_cell_length_a 6.80177
_cell_length_b 6.80177
_cell_length_c 4.74304
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 113.00730
_cell_volume 201.97800
_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 0.50000 0.50000 0.00000 1.00000
Ba2 Ba 0.75173 0.24827 0.50000 1.00000
Ba3 Ba 0.24827 0.75173 0.50000 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Be2 Be 0.00000 0.50000 0.00000 1.00000
Be3 Be 0.50000 0.00000 0.00000 1.00000
Be4 Be 0.14520 0.14520 0.50000 1.00000
Be5 Be 0.85480 0.85480 0.50000 1.00000
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