Hf2B2H5
Alexandria ALEXAlex-ID: agm007321897 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_129_spg46
Hf(BH4)4 Hf4H15 HfB2
2024-05-29 06:32:09.480503
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007321897).
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 agm007321897
data_agm007321897
_cell_length_a 7.47375
_cell_length_b 7.47375
_cell_length_c 7.47375
_cell_angle_alpha 153.94317
_cell_angle_beta 131.03532
_cell_angle_gamma 56.29734
_cell_volume 137.55035
_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 0.97955 0.50000 0.47955 1.00000
Hf2 Hf 0.47955 0.00000 0.47955 1.00000
Hf3 Hf 0.72970 0.26832 0.49802 1.00000
Hf4 Hf 0.22970 0.73168 0.46138 1.00000
B1 B 0.19418 0.35934 0.80120 1.00000
B2 B 0.44186 0.64066 0.83484 1.00000
B3 B 0.69418 0.89298 0.83484 1.00000
B4 B 0.94186 0.10702 0.80120 1.00000
H1 H 0.29874 0.89015 0.03307 1.00000
H2 H 0.14292 0.10985 0.40859 1.00000
H3 H 0.79874 0.76567 0.40859 1.00000
H4 H 0.64292 0.23433 0.03307 1.00000
H5 H 0.03542 0.60212 0.88830 1.00000
H6 H 0.28618 0.39788 0.43331 1.00000
H7 H 0.53542 0.64713 0.43331 1.00000
H8 H 0.78618 0.35287 0.88830 1.00000
H9 H 0.55545 0.79471 0.85016 1.00000
H10 H 0.05545 0.20529 0.76073 1.00000
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