MgCuH5
Alexandria ALEXAlex-ID: agm090777070 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_439_spg15
MgH6 Cu MgH2
2025-06-11 18:38:57
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm090777070).
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 agm090777070
data_agm090777070
_cell_length_a 5.25297
_cell_length_b 5.25297
_cell_length_c 6.12792
_cell_angle_alpha 54.84182
_cell_angle_beta 125.15818
_cell_angle_gamma 107.40561
_cell_volume 112.88980
_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
Mg1 Mg 0.22412 0.22412 0.75000 1.00000
Mg2 Mg 0.77588 0.77588 0.25000 1.00000
Cu1 Cu 0.00000 0.50000 0.00000 1.00000
Cu2 Cu 0.50000 0.00000 0.50000 1.00000
H1 H 0.29410 0.71352 0.03994 1.00000
H2 H 0.70590 0.28648 0.96006 1.00000
H3 H 0.71352 0.29410 0.46006 1.00000
H4 H 0.28648 0.70590 0.53994 1.00000
H5 H 0.50111 0.99958 0.23036 1.00000
H6 H 0.49889 0.00042 0.76964 1.00000
H7 H 0.99958 0.50111 0.26964 1.00000
H8 H 0.00042 0.49889 0.73036 1.00000
H9 H 0.14047 0.14047 0.25000 1.00000
H10 H 0.85953 0.85953 0.75000 1.00000
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