HfNbH6
Alexandria ALEXAlex-ID: agm007363208 · Space group: P2/m (#10)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC6_883_spg10
Hf4H15 NbH2 H2
2024-02-08 04:27:55
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007363208).
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 agm007363208
data_agm007363208
_cell_length_a 6.79958
_cell_length_b 3.42557
_cell_length_c 4.92292
_cell_angle_alpha 78.62227
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 112.41323
_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 0.25476 0.50000 0.50000 1.00000
Hf2 Hf 0.74524 0.50000 0.50000 1.00000
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Nb2 Nb 0.00000 0.00000 0.00000 1.00000
H1 H 0.74810 0.28563 0.91474 1.00000
H2 H 0.74810 0.71437 0.08526 1.00000
H3 H 0.17364 0.06324 0.30963 1.00000
H4 H 0.17364 0.93676 0.69037 1.00000
H5 H 0.25190 0.71437 0.08526 1.00000
H6 H 0.25190 0.28563 0.91474 1.00000
H7 H 0.82636 0.93676 0.69037 1.00000
H8 H 0.82636 0.06324 0.30963 1.00000
H9 H 0.50000 0.54426 0.74964 1.00000
H10 H 0.50000 0.45574 0.25036 1.00000
H11 H 0.00000 0.47416 0.72139 1.00000
H12 H 0.00000 0.52584 0.27861 1.00000
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