Nd2UPdS5
Alexandria ALEXAlex-ID: agm005159462 · 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_248_spg36
U2PdS4 UPd8 NdPd3S4 Nd2S3
2023-01-19 13:53:33.710872
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159462).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005159462
data_agm005159462
_cell_length_a 3.92026
_cell_length_b 8.42131
_cell_length_c 12.17542
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.45952
_cell_volume 390.91637
_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 0.89204 0.78407 0.85189 1.00000
Nd2 Nd 0.11647 0.23294 0.69593 1.00000
Nd3 Nd 0.10796 0.21593 0.35189 1.00000
Nd4 Nd 0.88353 0.76706 0.19593 1.00000
U1 U 0.82008 0.64016 0.52483 1.00000
U2 U 0.17992 0.35984 0.02483 1.00000
Pd1 Pd 0.55472 0.10943 0.91760 1.00000
Pd2 Pd 0.44528 0.89057 0.41760 1.00000
S1 S 0.34514 0.69028 0.02213 1.00000
S2 S 0.69852 0.39704 0.86641 1.00000
S3 S 0.49328 0.98657 0.74039 1.00000
S4 S 0.30169 0.60337 0.68150 1.00000
S5 S 0.98206 0.96412 0.52330 1.00000
S6 S 0.65486 0.30972 0.52213 1.00000
S7 S 0.30148 0.60296 0.36641 1.00000
S8 S 0.50672 0.01343 0.24039 1.00000
S9 S 0.69831 0.39663 0.18150 1.00000
S10 S 0.01794 0.03588 0.02330 1.00000
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