HfH4
Alexandria ALEXAlex-ID: agm089938992 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4_2579_spg1
Hf4H15 H2
2025-05-28 01:12:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm089938992).
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 agm089938992
data_agm089938992
_cell_length_a 3.24444
_cell_length_b 5.06892
_cell_length_c 7.04374
_cell_angle_alpha 98.45893
_cell_angle_beta 105.59264
_cell_angle_gamma 86.33138
_cell_volume 110.32678
_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 0.31452 0.08368 0.33320 1.00000
Hf2 Hf 0.74830 0.53080 0.07972 1.00000
Hf3 Hf 0.01479 0.56862 0.64443 1.00000
H1 H 0.93838 0.42692 0.35444 1.00000
H2 H 0.16785 0.38685 0.88248 1.00000
H3 H 0.83685 0.84253 0.30047 1.00000
H4 H 0.44470 0.78395 0.54147 1.00000
H5 H 0.49655 0.34587 0.58681 1.00000
H6 H 0.60155 0.67193 0.81990 1.00000
H7 H 0.10036 0.92466 0.83406 1.00000
H8 H 0.96131 0.15378 0.52222 1.00000
H9 H 0.23414 0.78225 0.09696 1.00000
H10 H 0.32228 0.38027 0.17813 1.00000
H11 H 0.00960 0.97749 0.72852 1.00000
H12 H 0.80883 0.14040 0.09719 1.00000
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