Fe3(H2Au)2
Alexandria ALEXAlex-ID: agm007267453 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_159_spg15
H6Au FeH Au
2024-05-29 06:31:26.643619
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007267453).
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 agm007267453
data_agm007267453
_cell_length_a 6.18908
_cell_length_b 6.18908
_cell_length_c 4.83805
_cell_angle_alpha 78.09846
_cell_angle_beta 78.09846
_cell_angle_gamma 100.82712
_cell_volume 172.22579
_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
Fe1 Fe 0.96197 0.19173 0.44431 1.00000
Fe2 Fe 0.80827 0.03803 0.05569 1.00000
Fe3 Fe 0.03803 0.80827 0.55569 1.00000
Fe4 Fe 0.19173 0.96197 0.94431 1.00000
Fe5 Fe 0.65672 0.34328 0.75000 1.00000
Fe6 Fe 0.34328 0.65672 0.25000 1.00000
H1 H 0.91742 0.30061 0.76847 1.00000
H2 H 0.69939 0.08258 0.73153 1.00000
H3 H 0.08258 0.69939 0.23153 1.00000
H4 H 0.30061 0.91742 0.26847 1.00000
H5 H 0.22028 0.37822 0.39896 1.00000
H6 H 0.62178 0.77972 0.10104 1.00000
H7 H 0.77972 0.62178 0.60104 1.00000
H8 H 0.37822 0.22028 0.89896 1.00000
Au1 Au 0.19079 0.43656 0.85698 1.00000
Au2 Au 0.56344 0.80921 0.64302 1.00000
Au3 Au 0.80921 0.56344 0.14302 1.00000
Au4 Au 0.43656 0.19079 0.35698 1.00000
Get direct link