CaCoH6Ru
Alexandria ALEXAlex-ID: agm007016156 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_3_spg74
Ca2H6Ru H2 CoH H8Ru3
2024-03-05 13:41:15.153405
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007016156).
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 agm007016156
data_agm007016156
_cell_length_a 5.84654
_cell_length_b 5.84654
_cell_length_c 5.84654
_cell_angle_alpha 117.63520
_cell_angle_beta 121.82112
_cell_angle_gamma 90.50940
_cell_volume 141.65342
_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 0.38934 0.63934 0.75000 1.00000
Ca2 Ca 0.61066 0.36066 0.25000 1.00000
Co1 Co 0.50000 0.00000 0.50000 1.00000
Co2 Co 0.00000 0.00000 0.00000 1.00000
H1 H 0.88976 0.63976 0.25000 1.00000
H2 H 0.33224 0.08224 0.25000 1.00000
H3 H 0.87509 0.07255 0.20812 1.00000
H4 H 0.36443 0.66696 0.29188 1.00000
H5 H 0.36443 0.07255 0.69746 1.00000
H6 H 0.87509 0.66696 0.80254 1.00000
H7 H 0.11024 0.36024 0.75000 1.00000
H8 H 0.66776 0.91776 0.75000 1.00000
H9 H 0.12491 0.92745 0.79188 1.00000
H10 H 0.63557 0.33304 0.70812 1.00000
H11 H 0.63557 0.92745 0.30254 1.00000
H12 H 0.12491 0.33304 0.19746 1.00000
Ru1 Ru 0.00000 0.50000 0.00000 1.00000
Ru2 Ru 0.00000 0.00000 0.50000 1.00000
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