CaFeH6Ru
Alexandria ALEXAlex-ID: agm007016084 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_3_spg74
Ca2H6Ru H2 FeH H8Ru3
2024-03-15 20:10:06.453596
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016084).
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 agm007016084
data_agm007016084
_cell_length_a 5.82495
_cell_length_b 5.82495
_cell_length_c 5.82495
_cell_angle_alpha 117.98033
_cell_angle_beta 121.84248
_cell_angle_gamma 90.18597
_cell_volume 139.74124
_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
Ca1 Ca 0.11227 0.86227 0.25000 1.00000
Ca2 Ca 0.88773 0.13773 0.75000 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
Fe2 Fe 0.50000 0.50000 0.00000 1.00000
H1 H 0.61007 0.86007 0.75000 1.00000
H2 H 0.15885 0.40885 0.75000 1.00000
H3 H 0.61687 0.83529 0.20262 1.00000
H4 H 0.13267 0.41425 0.29738 1.00000
H5 H 0.13267 0.83529 0.71842 1.00000
H6 H 0.61687 0.41425 0.78158 1.00000
H7 H 0.38993 0.13993 0.25000 1.00000
H8 H 0.84115 0.59115 0.25000 1.00000
H9 H 0.38313 0.16471 0.79738 1.00000
H10 H 0.86733 0.58575 0.70262 1.00000
H11 H 0.86733 0.16471 0.28158 1.00000
H12 H 0.38313 0.58575 0.21842 1.00000
Ru1 Ru 0.50000 0.50000 0.50000 1.00000
Ru2 Ru 0.50000 0.00000 0.00000 1.00000
Get direct link