Mg3(Be2B)2
Alexandria ALEXAlex-ID: agm021685017 · Space group: R32 (#155)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_2634_spg155
MgBe13 Mg MgB2
2024-06-16 21:17:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm021685017).
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 agm021685017
data_agm021685017
_cell_length_a 4.75300
_cell_length_b 4.75300
_cell_length_c 4.75300
_cell_angle_alpha 82.44577
_cell_angle_beta 82.44577
_cell_angle_gamma 82.44577
_cell_volume 104.80472
_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
Mg1 Mg 0.66984 0.33016 0.00000 1.00000
Mg2 Mg 0.33016 0.00000 0.66984 1.00000
Mg3 Mg 0.00000 0.66984 0.33016 1.00000
Be1 Be 0.15150 0.50000 0.84850 1.00000
Be2 Be 0.84850 0.15150 0.50000 1.00000
Be3 Be 0.50000 0.50000 0.50000 1.00000
Be4 Be 0.50000 0.84850 0.15150 1.00000
B1 B 0.17426 0.17426 0.17426 1.00000
B2 B 0.82574 0.82574 0.82574 1.00000
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