Ba2ScBe
Alexandria ALEXAlex-ID: agm004073902 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_21_spg71
Ba ScBe5 Sc
2022-10-13 08:06:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004073902).
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 agm004073902
data_agm004073902
_cell_length_a 7.17350
_cell_length_b 7.17350
_cell_length_c 7.17350
_cell_angle_alpha 149.68892
_cell_angle_beta 131.27616
_cell_angle_gamma 58.46722
_cell_volume 138.95725
_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
Sc1 Sc 0.32033 0.82033 0.50000 1.00000
Be1 Be 0.47049 0.47049 1.00000 1.00000
Ba1 Ba 0.00642 0.00642 0.00000 1.00000
Ba2 Ba 0.70276 0.20276 0.50000 1.00000
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