Hf2BeB3
Alexandria ALEXAlex-ID: agm033235512 · Space group: Fmmm (#69)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_22_spg69
Hf2BeB3
2025-04-13 12:52:38
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033235512).
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 agm033235512
data_agm033235512
_cell_length_a 6.61954
_cell_length_b 6.51829
_cell_length_c 4.74810
_cell_angle_alpha 69.95714
_cell_angle_beta 67.67843
_cell_angle_gamma 42.36443
_cell_volume 127.07159
_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
Hf1 Hf 0.75000 0.75000 0.75000 1.00000
Hf2 Hf 0.75221 0.24779 0.75221 1.00000
Hf3 Hf 0.25000 0.25000 0.25000 1.00000
Hf4 Hf 0.24779 0.75221 0.24779 1.00000
Be1 Be 0.66627 0.66627 0.33373 1.00000
Be2 Be 0.33373 0.33373 0.66627 1.00000
B1 B 0.83734 0.32341 0.16266 1.00000
B2 B 0.67659 0.16266 0.32341 1.00000
B3 B 0.16266 0.67659 0.83734 1.00000
B4 B 0.32341 0.83734 0.67659 1.00000
B5 B 0.16148 0.16148 0.83852 1.00000
B6 B 0.83852 0.83852 0.16148 1.00000
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