Be2AsH7
Alexandria ALEXAlex-ID: agm006201808 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1022_spg1
AsH9 AsH BeH2
2023-10-19 19:35:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201808).
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 agm006201808
data_agm006201808
_cell_length_a 9.62174
_cell_length_b 20.28228
_cell_length_c 9.02513
_cell_angle_alpha 16.66381
_cell_angle_beta 14.77378
_cell_angle_gamma 26.87257
_cell_volume 113.72492
_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 0.75554 0.74132 0.67523 1.00000
Be2 Be 0.25553 0.33463 0.19949 1.00000
As1 As 0.17852 0.16731 0.40572 1.00000
H1 H 0.56098 0.61600 0.28533 1.00000
H2 H 0.26737 0.71972 0.12189 1.00000
H3 H 0.48555 0.14095 0.81043 1.00000
H4 H 0.33923 0.63787 0.81581 1.00000
H5 H 0.66016 0.74927 0.24344 1.00000
H6 H 0.36315 0.13716 0.86823 1.00000
H7 H 0.63396 0.25578 0.07442 1.00000
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