Ca8H2Ru
Alexandria ALEXAlex-ID: agm007315420 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C8_856_spg12
Ca2H6Ru Ca Ru
2024-03-15 05:44:46.106579
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007315420).
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 agm007315420
data_agm007315420
_cell_length_a 7.84992
_cell_length_b 7.84992
_cell_length_c 6.35874
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 339.33808
_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 0.66667 0.33333 0.79637 1.00000
Ca2 Ca 0.33333 0.66667 0.20363 1.00000
Ca3 Ca 0.33897 0.16949 0.25882 1.00000
Ca4 Ca 0.66103 0.83051 0.74118 1.00000
Ca5 Ca 0.16949 0.83051 0.74118 1.00000
Ca6 Ca 0.83051 0.16949 0.25882 1.00000
Ca7 Ca 0.83051 0.66103 0.25882 1.00000
Ca8 Ca 0.16949 0.33897 0.74118 1.00000
H1 H 0.33333 0.66667 0.84677 1.00000
H2 H 0.66667 0.33333 0.15323 1.00000
Ru1 Ru 0.00000 0.00000 0.50000 1.00000
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