U2NiPdS5
Alexandria ALEXAlex-ID: agm005158554 · 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_211_spg36
U2PdS4 Ni3S2 U8NiS17 U7(Pd3S4)8
2023-01-19 13:53:43.778711
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158554).
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 agm005158554
data_agm005158554
_cell_length_a 3.74339
_cell_length_b 8.62507
_cell_length_c 10.14739
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.53325
_cell_volume 319.82114
_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
U1 U 0.90532 0.81065 0.78820 1.00000
U2 U 0.13535 0.27071 0.68976 1.00000
U3 U 0.09468 0.18935 0.28820 1.00000
U4 U 0.86465 0.72929 0.18976 1.00000
Ni1 Ni 0.57972 0.15945 0.01514 1.00000
Ni2 Ni 0.42028 0.84055 0.51514 1.00000
Pd1 Pd 0.80442 0.60884 0.48248 1.00000
Pd2 Pd 0.19558 0.39116 0.98248 1.00000
S1 S 0.35714 0.71428 0.99336 1.00000
S2 S 0.72381 0.44761 0.82713 1.00000
S3 S 0.53223 0.06445 0.80624 1.00000
S4 S 0.31650 0.63299 0.65617 1.00000
S5 S 0.98890 0.97780 0.56550 1.00000
S6 S 0.64286 0.28572 0.49336 1.00000
S7 S 0.27619 0.55239 0.32713 1.00000
S8 S 0.46777 0.93555 0.30624 1.00000
S9 S 0.68350 0.36701 0.15617 1.00000
S10 S 0.01110 0.02220 0.06550 1.00000
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