Hf4VH10
Alexandria ALEXAlex-ID: agm005999399 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C10_7_spg87
Hf(VH3)2 HfH2
2023-07-10 05:27:22.626077
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999399).
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 agm005999399
data_agm005999399
_cell_length_a 4.39211
_cell_length_b 5.73987
_cell_length_c 5.73987
_cell_angle_alpha 81.58280
_cell_angle_beta 67.50539
_cell_angle_gamma 67.50540
_cell_volume 123.52120
_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 0.39640 0.80669 0.40051 1.00000
Hf2 Hf 0.79691 0.59949 0.80669 1.00000
Hf3 Hf 0.20309 0.40051 0.19331 1.00000
Hf4 Hf 0.60360 0.19331 0.59949 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
H1 H 0.25000 0.50000 0.50000 1.00000
H2 H 0.66708 0.28375 0.90257 1.00000
H3 H 0.04917 0.09743 0.28375 1.00000
H4 H 0.43034 0.90257 0.71625 1.00000
H5 H 0.85341 0.71625 0.09743 1.00000
H6 H 0.33292 0.71625 0.09743 1.00000
H7 H 0.75000 0.50000 0.50000 1.00000
H8 H 0.14659 0.28375 0.90257 1.00000
H9 H 0.56966 0.09743 0.28375 1.00000
H10 H 0.95083 0.90257 0.71625 1.00000
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