Ca2CuNiH6
Alexandria ALEXAlex-ID: agm007615931 · Space group: Fm-3m (#225)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_224_spg148
CaH10 Ca4(NiH4)3 CaH2 Cu
2024-04-22 07:48:49.611410
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007615931).
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 agm007615931
data_agm007615931
_cell_length_a 5.04134
_cell_length_b 5.04134
_cell_length_c 5.04134
_cell_angle_alpha 119.74386
_cell_angle_beta 119.73325
_cell_angle_gamma 90.45344
_cell_volume 90.95365
_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 0.75020 0.24998 0.50022 1.00000
Ca2 Ca 0.25024 0.75002 0.50022 1.00000
Cu1 Cu 0.50019 0.50000 0.00019 1.00000
Ni1 Ni 0.00024 0.00000 0.00024 1.00000
H1 H 0.75927 0.75901 0.51828 1.00000
H2 H 0.75927 0.24099 0.00026 1.00000
H3 H 0.75887 0.75871 0.00016 1.00000
H4 H 0.24146 0.24129 0.00016 1.00000
H5 H 0.24120 0.75907 0.00027 1.00000
H6 H 0.24120 0.24093 0.48213 1.00000
Get direct link