Nd2H5O2
Alexandria ALEXAlex-ID: agm007128548 · Space group: Imm2 (#44)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1427_spg44
NdHO H2
2024-01-27 20:50:39.983400
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007128548).
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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm007128548
data_agm007128548
_cell_length_a 10.14804
_cell_length_b 10.14804
_cell_length_c 4.10420
_cell_angle_alpha 78.37847
_cell_angle_beta 78.37847
_cell_angle_gamma 40.34292
_cell_volume 267.23923
_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 0.00078 0.00078 0.06762 1.00000
Nd2 Nd 0.49920 0.49920 0.56934 1.00000
Nd3 Nd 0.74996 0.74996 0.35771 1.00000
Nd4 Nd 0.25001 0.25001 0.83690 1.00000
H1 H 0.34301 0.67335 0.05469 1.00000
H2 H 0.15703 0.82665 0.57089 1.00000
H3 H 0.67335 0.34301 0.05469 1.00000
H4 H 0.82665 0.15703 0.57089 1.00000
H5 H 0.87539 0.87539 0.87992 1.00000
H6 H 0.12976 0.12976 0.29652 1.00000
H7 H 0.37054 0.37054 0.05607 1.00000
H8 H 0.62419 0.62419 0.13119 1.00000
H9 H 0.58096 0.91907 0.84572 1.00000
H10 H 0.91907 0.58096 0.84572 1.00000
O1 O 0.37442 0.37442 0.81310 1.00000
O2 O 0.62659 0.62659 0.36711 1.00000
O3 O 0.87333 0.87333 0.12034 1.00000
O4 O 0.12563 0.12563 0.06160 1.00000
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