Cr2FeH6Ru
Alexandria ALEXAlex-ID: agm007189308 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_1_spg225
CrFeH2 CrH2Ru H2
2025-05-27 18:15:09
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007189308).
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 agm007189308
data_agm007189308
_cell_length_a 4.64003
_cell_length_b 4.66248
_cell_length_c 4.70693
_cell_angle_alpha 60.70855
_cell_angle_beta 119.51787
_cell_angle_gamma 119.81366
_cell_volume 72.74883
_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 0.76635 0.25507 0.24280 1.00000
Cr2 Cr 0.26870 0.74509 0.75741 1.00000
Fe1 Fe 0.01035 0.00009 0.00013 1.00000
H1 H 0.34712 0.32055 0.84672 1.00000
H2 H 0.18055 0.12542 0.36360 1.00000
H3 H 0.68608 0.66502 0.16743 1.00000
H4 H 0.85441 0.33576 0.83255 1.00000
H5 H 0.69173 0.87482 0.63661 1.00000
H6 H 0.17943 0.67902 0.15369 1.00000
Ru1 Ru 0.51133 0.50017 0.50008 1.00000
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