Hf2Be2H5
Alexandria ALEXAlex-ID: agm007136012 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1_spg46
Hf2Be17 BeH2 HfH2
2024-01-27 16:01:40.786580
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007136012).
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 agm007136012
data_agm007136012
_cell_length_a 8.23063
_cell_length_b 8.23063
_cell_length_c 8.23063
_cell_angle_alpha 152.58864
_cell_angle_beta 144.84866
_cell_angle_gamma 45.14150
_cell_volume 147.34553
_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 0.13821 0.63662 0.50158 1.00000
Hf2 Hf 0.86179 0.36338 0.49842 1.00000
Hf3 Hf 0.63504 0.13662 0.49842 1.00000
Hf4 Hf 0.36496 0.86338 0.50158 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Be2 Be 0.50000 0.50000 0.00000 1.00000
Be3 Be 0.20049 0.25000 0.95049 1.00000
Be4 Be 0.79951 0.75000 0.04951 1.00000
H1 H 0.69834 0.69834 0.50000 1.00000
H2 H 0.30166 0.80166 0.00000 1.00000
H3 H 0.69834 0.19834 0.00000 1.00000
H4 H 0.30166 0.30166 0.50000 1.00000
H5 H 0.96503 0.09162 0.87341 1.00000
H6 H 0.03497 0.90838 0.12659 1.00000
H7 H 0.71821 0.59162 0.12659 1.00000
H8 H 0.28179 0.40838 0.87341 1.00000
H9 H 0.50000 0.50000 0.50000 1.00000
H10 H 0.50000 0.00000 0.00000 1.00000
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