Ca2H2Ru5
Alexandria ALEXAlex-ID: agm007174585 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_352_spg12
Ca2H6Ru Ca Ru
2024-06-24 12:12:17.117237
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007174585).
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 agm007174585
data_agm007174585
_cell_length_a 4.62156
_cell_length_b 4.67861
_cell_length_c 7.10373
_cell_angle_alpha 99.78069
_cell_angle_beta 99.61867
_cell_angle_gamma 80.59209
_cell_volume 147.79031
_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 0.73356 0.24319 0.36619 1.00000
Ca2 Ca 0.26644 0.75681 0.63381 1.00000
H1 H 0.41657 0.71244 0.31458 1.00000
H2 H 0.58343 0.28756 0.68542 1.00000
Ru1 Ru 0.12121 0.54995 0.18135 1.00000
Ru2 Ru 0.87879 0.45005 0.81865 1.00000
Ru3 Ru 0.55617 0.75238 0.06625 1.00000
Ru4 Ru 0.44383 0.24762 0.93375 1.00000
Ru5 Ru 0.00000 0.00000 0.00000 1.00000
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