Ca2Cu2H5
Alexandria ALEXAlex-ID: agm006996007 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_977_spg12
CaH10 Cu CaH2
2024-01-03 13:53:07.059132
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006996007).
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 agm006996007
data_agm006996007
_cell_length_a 3.86931
_cell_length_b 9.75320
_cell_length_c 4.96028
_cell_angle_alpha 134.42851
_cell_angle_beta 88.73827
_cell_angle_gamma 69.82028
_cell_volume 115.37044
_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
H1 H 0.43197 0.83959 0.36678 1.00000
H2 H 0.56803 0.16041 0.63322 1.00000
H3 H 0.35119 0.37321 0.40263 1.00000
H4 H 0.64881 0.62679 0.59737 1.00000
H5 H 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.97688 0.25437 0.97742 1.00000
Ca2 Ca 0.02312 0.74563 0.02258 1.00000
Cu1 Cu 0.46750 0.83123 0.67634 1.00000
Cu2 Cu 0.53250 0.16877 0.32366 1.00000
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