CrFe(H3Au)2
Alexandria ALEXAlex-ID: agm007246558 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
CrFeH2 Au H6Au
2024-07-09 19:16:07.926450
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007246558).
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 agm007246558
data_agm007246558
_cell_length_a 4.61078
_cell_length_b 5.33560
_cell_length_c 4.57428
_cell_angle_alpha 89.89803
_cell_angle_beta 119.60454
_cell_angle_gamma 115.58076
_cell_volume 84.98094
_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
Cr1 Cr 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
H1 H 0.87677 0.24670 0.71245 1.00000
H2 H 0.91637 0.75075 0.63113 1.00000
H3 H 0.53731 0.24520 0.17189 1.00000
H4 H 0.46269 0.75480 0.82811 1.00000
H5 H 0.08363 0.24925 0.36887 1.00000
H6 H 0.12323 0.75330 0.28755 1.00000
Au1 Au 0.47745 0.71343 0.23607 1.00000
Au2 Au 0.52255 0.28657 0.76393 1.00000
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