NdTh2N3
Alexandria ALEXAlex-ID: agm005659327 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_36_spg70
NdTh5N6 NdThN2
2023-08-23 21:36:53.285048
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659327).
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 agm005659327
data_agm005659327
_cell_length_a 6.33665
_cell_length_b 6.33665
_cell_length_c 11.57836
_cell_angle_alpha 100.53350
_cell_angle_beta 100.53349
_cell_angle_gamma 109.38630
_cell_volume 416.03168
_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 0.91703 0.91703 0.83406 1.00000
Nd2 Nd 0.33297 0.83297 0.66594 1.00000
Nd3 Nd 0.16703 0.66703 0.33406 1.00000
Nd4 Nd 0.08297 0.08297 0.16594 1.00000
Th1 Th 0.00136 0.50136 0.00272 1.00000
Th2 Th 0.41569 0.41569 0.83138 1.00000
Th3 Th 0.83431 0.33431 0.66862 1.00000
Th4 Th 0.24864 0.24864 0.49728 1.00000
Th5 Th 0.75136 0.75136 0.50272 1.00000
Th6 Th 0.66569 0.16569 0.33138 1.00000
Th7 Th 0.58431 0.58431 0.16862 1.00000
Th8 Th 0.49864 0.99864 0.99728 1.00000
N1 N 0.16966 0.65719 0.83896 1.00000
N2 N 0.66930 0.18177 0.83896 1.00000
N3 N 0.08034 0.09281 0.66104 1.00000
N4 N 0.58070 0.56823 0.66104 1.00000
N5 N 0.98637 0.48637 0.50000 1.00000
N6 N 0.51363 0.01363 0.50000 1.00000
N7 N 0.43177 0.41930 0.33896 1.00000
N8 N 0.90719 0.91966 0.33896 1.00000
N9 N 0.81823 0.33070 0.16104 1.00000
N10 N 0.34281 0.83034 0.16104 1.00000
N11 N 0.26363 0.26363 0.00000 1.00000
N12 N 0.73637 0.73637 0.00000 1.00000
