CaCuH4
Alexandria ALEXAlex-ID: agm007358080 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_180_spg2
CaH10 Cu CaH2
2024-08-07 20:14:25.505327
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007358080).
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 agm007358080
data_agm007358080
_cell_length_a 5.24807
_cell_length_b 5.24807
_cell_length_c 6.18016
_cell_angle_alpha 78.33301
_cell_angle_beta 78.33301
_cell_angle_gamma 123.46081
_cell_volume 128.40961
_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 0.38629 0.61371 0.25000 1.00000
Ca2 Ca 0.61371 0.38629 0.75000 1.00000
Cu1 Cu 0.94610 0.05390 0.75000 1.00000
Cu2 Cu 0.05390 0.94610 0.25000 1.00000
H1 H 0.43666 0.11330 0.16191 1.00000
H2 H 0.23941 0.10627 0.55592 1.00000
H3 H 0.88670 0.56334 0.33809 1.00000
H4 H 0.89373 0.76059 0.94408 1.00000
H5 H 0.10627 0.23941 0.05592 1.00000
H6 H 0.11330 0.43666 0.66191 1.00000
H7 H 0.76059 0.89373 0.44408 1.00000
H8 H 0.56334 0.88670 0.83809 1.00000
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