Hf5(ReH)2
Alexandria ALEXAlex-ID: agm007107316 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_115_spg12
Hf2ReH2 Hf7Re2 Hf21Re25
2024-03-26 02:36:53.691449
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007107316).
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 agm007107316
data_agm007107316
_cell_length_a 5.76863
_cell_length_b 5.76863
_cell_length_c 5.76907
_cell_angle_alpha 81.47788
_cell_angle_beta 81.47788
_cell_angle_gamma 48.39046
_cell_volume 141.63256
_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 0.31731 0.31731 0.36654 1.00000
Hf2 Hf 0.68269 0.68269 0.63346 1.00000
Hf3 Hf 0.15118 0.15118 0.95790 1.00000
Hf4 Hf 0.84882 0.84882 0.04210 1.00000
Hf5 Hf 0.00000 0.00000 0.50000 1.00000
Re1 Re 0.42324 0.42324 0.78784 1.00000
Re2 Re 0.57676 0.57676 0.21216 1.00000
H1 H 0.16588 0.16588 0.61637 1.00000
H2 H 0.83412 0.83412 0.38363 1.00000
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