NdCu2H7
Alexandria ALEXAlex-ID: agm006198736 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C7_1139_spg1
CuH4 NdH3 Cu
2023-11-06 03:54:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006198736).
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 agm006198736
data_agm006198736
_cell_length_a 6.83756
_cell_length_b 6.92942
_cell_length_c 4.69182
_cell_angle_alpha 138.53404
_cell_angle_beta 45.07255
_cell_angle_gamma 137.21865
_cell_volume 93.75397
_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 0.13411 0.89267 0.34005 1.00000
H2 H 0.64232 0.93463 0.00565 1.00000
H3 H 0.67465 0.45713 0.29029 1.00000
H4 H 0.03402 0.15087 0.28439 1.00000
H5 H 0.36807 0.67094 0.49866 1.00000
H6 H 0.59153 0.26790 0.18261 1.00000
H7 H 0.82908 0.56658 0.75857 1.00000
Nd1 Nd 0.12990 0.40663 0.96873 1.00000
Cu1 Cu 0.13837 0.85106 0.94355 1.00000
Cu2 Cu 0.69035 0.85897 0.19565 1.00000
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