CaCu2H7
Alexandria ALEXAlex-ID: agm006198527 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_595_spg2
CaH10 Cu CaH2
2023-10-28 14:37:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198527).
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 agm006198527
data_agm006198527
_cell_length_a 8.92278
_cell_length_b 6.33635
_cell_length_c 8.24165
_cell_angle_alpha 46.95878
_cell_angle_beta 22.63947
_cell_angle_gamma 33.04800
_cell_volume 88.12342
_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 0.41537 0.63459 0.54169 1.00000
H2 H 0.40886 0.64150 0.12998 1.00000
H3 H 0.60452 0.44416 0.51236 1.00000
H4 H 0.94691 0.60218 0.81628 1.00000
H5 H 0.44619 0.10441 0.34072 1.00000
H6 H 0.51636 0.03416 0.70648 1.00000
H7 H 0.78756 0.26261 0.66574 1.00000
Ca1 Ca 0.02050 0.02946 0.03263 1.00000
Cu1 Cu 0.92585 0.62429 0.62293 1.00000
Cu2 Cu 0.42787 0.12264 0.13119 1.00000
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