NdInH5
Alexandria ALEXAlex-ID: agm006609263 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_431_spg63
InH2 NdH3
2024-08-07 20:48:53.251148
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006609263).
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 agm006609263
data_agm006609263
_cell_length_a 4.39201
_cell_length_b 4.39201
_cell_length_c 7.87310
_cell_angle_alpha 86.84852
_cell_angle_beta 86.84852
_cell_angle_gamma 92.20383
_cell_volume 151.27976
_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
Nd1 Nd 0.51490 0.48510 0.25000 1.00000
Nd2 Nd 0.48510 0.51490 0.75000 1.00000
In1 In 0.00000 0.00000 0.50000 1.00000
In2 In 0.00000 0.00000 0.00000 1.00000
H1 H 0.37168 0.97802 0.31673 1.00000
H2 H 0.56624 0.75781 0.99295 1.00000
H3 H 0.97802 0.37168 0.81673 1.00000
H4 H 0.87626 0.12374 0.25000 1.00000
H5 H 0.24219 0.43376 0.50705 1.00000
H6 H 0.75781 0.56624 0.49295 1.00000
H7 H 0.12374 0.87626 0.75000 1.00000
H8 H 0.02198 0.62832 0.18327 1.00000
H9 H 0.43376 0.24219 0.00705 1.00000
H10 H 0.62832 0.02198 0.68327 1.00000
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