Nd2UNiS5
Alexandria ALEXAlex-ID: agm005158637 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
UNiS2 Nd2S3
2023-01-19 13:53:05.883320
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158637).
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 agm005158637
data_agm005158637
_cell_length_a 3.83784
_cell_length_b 8.43577
_cell_length_c 12.00700
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.14841
_cell_volume 378.53740
_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 0.88625 0.77250 0.84813 1.00000
Nd2 Nd 0.11570 0.23141 0.69569 1.00000
Nd3 Nd 0.11375 0.22750 0.34813 1.00000
Nd4 Nd 0.88430 0.76859 0.19569 1.00000
U1 U 0.82337 0.64674 0.52627 1.00000
U2 U 0.17663 0.35326 0.02627 1.00000
Ni1 Ni 0.55478 0.10956 0.91917 1.00000
Ni2 Ni 0.44522 0.89044 0.41917 1.00000
S1 S 0.34242 0.68484 0.02134 1.00000
S2 S 0.68595 0.37190 0.86536 1.00000
S3 S 0.49485 0.98970 0.75122 1.00000
S4 S 0.30247 0.60493 0.68767 1.00000
S5 S 0.98126 0.96252 0.50910 1.00000
S6 S 0.65758 0.31516 0.52134 1.00000
S7 S 0.31405 0.62810 0.36536 1.00000
S8 S 0.50515 0.01030 0.25122 1.00000
S9 S 0.69753 0.39507 0.18767 1.00000
S10 S 0.01874 0.03748 0.00910 1.00000
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