Cr3H6Ru
Alexandria ALEXAlex-ID: agm007612413 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_1681_spg1
CrH2Ru CrH H2
2024-02-08 18:26:10
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007612413).
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 agm007612413
data_agm007612413
_cell_length_a 4.10677
_cell_length_b 4.07344
_cell_length_c 5.01674
_cell_angle_alpha 113.92682
_cell_angle_beta 114.14979
_cell_angle_gamma 90.03183
_cell_volume 68.58885
_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 0.76668 0.33243 0.63297 1.00000
Cr2 Cr 0.26478 0.79429 0.63024 1.00000
Cr3 Cr 0.03935 0.10696 0.17861 1.00000
H1 H 0.14469 0.19193 0.88855 1.00000
H2 H 0.90523 0.95461 0.40950 1.00000
H3 H 0.65101 0.69963 0.89468 1.00000
H4 H 0.14388 0.69979 0.89518 1.00000
H5 H 0.40419 0.95429 0.40929 1.00000
H6 H 0.64407 0.19217 0.88886 1.00000
Ru1 Ru 0.53509 0.56790 0.17004 1.00000
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