Be2GaH7
Alexandria ALEXAlex-ID: agm006200993 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_818_spg5
GaH6 Ga BeH2
2024-01-02 07:10:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006200993).
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 agm006200993
data_agm006200993
_cell_length_a 7.13666
_cell_length_b 6.40097
_cell_length_c 4.90246
_cell_angle_alpha 139.45237
_cell_angle_beta 40.98824
_cell_angle_gamma 139.42360
_cell_volume 85.93095
_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
Be1 Be 0.38514 0.99662 0.91951 1.00000
Be2 Be 0.45914 0.53411 0.09599 1.00000
Ga1 Ga 0.92585 0.40183 0.14076 1.00000
H1 H 0.06730 0.69492 0.03005 1.00000
H2 H 0.92939 0.03689 0.77463 1.00000
H3 H 0.30512 0.62223 0.13613 1.00000
H4 H 0.26125 0.16848 0.03355 1.00000
H5 H 0.58087 0.82442 0.44558 1.00000
H6 H 0.54339 0.23423 0.19762 1.00000
H7 H 0.77494 0.54366 0.69433 1.00000
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