BaCuH6Ru
Alexandria ALEXAlex-ID: agm007019947 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_3_spg74
CuH4 Ba2H6Ru Ru Cu
2024-03-15 20:51:19.426464
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007019947).
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 agm007019947
data_agm007019947
_cell_length_a 6.29576
_cell_length_b 6.29576
_cell_length_c 6.29576
_cell_angle_alpha 118.42037
_cell_angle_beta 121.70603
_cell_angle_gamma 89.91416
_cell_volume 176.10254
_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
Ba1 Ba 0.37775 0.62775 0.75000 1.00000
Ba2 Ba 0.62225 0.37225 0.25000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
Cu2 Cu 0.50000 0.00000 0.50000 1.00000
H1 H 0.91483 0.66483 0.25000 1.00000
H2 H 0.31895 0.06895 0.25000 1.00000
H3 H 0.33486 0.66696 0.26446 1.00000
H4 H 0.90250 0.07040 0.23554 1.00000
H5 H 0.90250 0.66696 0.83210 1.00000
H6 H 0.33486 0.07040 0.66790 1.00000
H7 H 0.08517 0.33517 0.75000 1.00000
H8 H 0.68105 0.93105 0.75000 1.00000
H9 H 0.66514 0.33304 0.73554 1.00000
H10 H 0.09750 0.92960 0.76446 1.00000
H11 H 0.09750 0.33304 0.16790 1.00000
H12 H 0.66514 0.92960 0.33210 1.00000
Ru1 Ru 0.00000 0.00000 0.50000 1.00000
Ru2 Ru 0.00000 0.50000 0.00000 1.00000
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