Ba4Be8H
Alexandria ALEXAlex-ID: agm097769045 · Space group: P6/mmm (#191)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C8_791_spg191
Ba Be BaH2
2025-04-29 18:39:11
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097769045).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm097769045
data_agm097769045
_cell_length_a 8.00773
_cell_length_b 8.00773
_cell_length_c 5.03368
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 279.53442
_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
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Ba2 Ba 0.00000 0.50000 0.00000 1.00000
Ba3 Ba 0.50000 0.00000 0.00000 1.00000
Ba4 Ba 0.50000 0.50000 0.00000 1.00000
Be1 Be 0.16196 0.32392 0.50000 1.00000
Be2 Be 0.16196 0.83804 0.50000 1.00000
Be3 Be 0.66667 0.33333 0.50000 1.00000
Be4 Be 0.67608 0.83804 0.50000 1.00000
Be5 Be 0.32392 0.16196 0.50000 1.00000
Be6 Be 0.33333 0.66667 0.50000 1.00000
Be7 Be 0.83804 0.16196 0.50000 1.00000
Be8 Be 0.83804 0.67608 0.50000 1.00000
H1 H 0.00000 0.00000 0.50000 1.00000
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