Hf3(H4Ir)2
Alexandria ALEXAlex-ID: agm006373386 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C8_612_spg2
Hf4H15 HfIr2 HfIr3
2024-02-25 00:10:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006373386).
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 agm006373386
data_agm006373386
_cell_length_a 4.56698
_cell_length_b 5.07517
_cell_length_c 5.95648
_cell_angle_alpha 82.03554
_cell_angle_beta 64.69850
_cell_angle_gamma 83.08324
_cell_volume 123.32332
_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 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.69250 0.20706 0.58383 1.00000
Hf3 Hf 0.30750 0.79294 0.41617 1.00000
H1 H 0.28355 0.05693 0.64258 1.00000
H2 H 0.71645 0.94307 0.35742 1.00000
H3 H 0.11049 0.64538 0.20476 1.00000
H4 H 0.56453 0.61046 0.61422 1.00000
H5 H 0.75386 0.66686 0.08877 1.00000
H6 H 0.43547 0.38954 0.38578 1.00000
H7 H 0.88951 0.35462 0.79524 1.00000
H8 H 0.24614 0.33314 0.91123 1.00000
Ir1 Ir 0.70488 0.69121 0.82177 1.00000
Ir2 Ir 0.29512 0.30879 0.17823 1.00000
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