Hf2H7Ir
Alexandria ALEXAlex-ID: agm006201628 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_511_spg12
HfH3Ir Hf4H15 H2
2023-11-19 18:29:20
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201628).
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 agm006201628
data_agm006201628
_cell_length_a 5.05345
_cell_length_b 3.39646
_cell_length_c 5.37830
_cell_angle_alpha 73.63216
_cell_angle_beta 65.24686
_cell_angle_gamma 69.35710
_cell_volume 77.46431
_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
H1 H 0.50000 0.50000 0.50000 1.00000
H2 H 0.13217 0.70337 0.49101 1.00000
H3 H 0.70442 0.45947 0.07663 1.00000
H4 H 0.29558 0.54053 0.92337 1.00000
H5 H 0.73410 0.83634 0.29777 1.00000
H6 H 0.26590 0.16366 0.70223 1.00000
H7 H 0.86783 0.29663 0.50899 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.69451 0.79426 0.69348 1.00000
Hf2 Hf 0.30549 0.20574 0.30652 1.00000
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