Nd3SmTh2N6
Alexandria ALEXAlex-ID: agm026856400 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
Nd2ThN3 Sm2ThN3
2025-03-05 07:42:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm026856400).
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}
}
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# CIF generated by HEAS from Alexandria entry agm026856400
data_agm026856400
_cell_length_a 8.14411
_cell_length_b 8.14411
_cell_length_c 7.29308
_cell_angle_alpha 77.07654
_cell_angle_beta 102.92346
_cell_angle_gamma 154.08554
_cell_volume 205.75954
_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 0.50000 0.50000 0.00000 1.00000
Nd2 Nd 0.83531 0.16469 0.66500 1.00000
Nd3 Nd 0.16469 0.83531 0.33500 1.00000
Sm1 Sm 0.50000 0.50000 0.50000 1.00000
Th1 Th 0.83492 0.16508 0.17056 1.00000
Th2 Th 0.16508 0.83492 0.82944 1.00000
N1 N 0.33474 0.66526 0.40769 1.00000
N2 N 0.66948 0.33052 0.07412 1.00000
N3 N 0.66526 0.33474 0.59231 1.00000
N4 N 0.00407 0.99593 0.74930 1.00000
N5 N 0.99593 0.00407 0.25070 1.00000
N6 N 0.33052 0.66948 0.92588 1.00000
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