NaU(PbS3)2
Alexandria ALEXAlex-ID: agm004959634 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_315_spg14
U(PbS2)3 PbS13 US3 Na2U(PbS3)2
2022-07-27 10:31:03.500921
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004959634).
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 agm004959634
data_agm004959634
_cell_length_a 6.92610
_cell_length_b 7.65520
_cell_length_c 10.14464
_cell_angle_alpha 90.00000
_cell_angle_beta 86.66652
_cell_angle_gamma 90.00000
_cell_volume 536.96557
_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
Na1 Na 0.50000 0.00000 0.00000 1.00000
Na2 Na 0.00000 0.50000 0.50000 1.00000
U1 U 0.50000 0.00000 0.50000 1.00000
U2 U 0.00000 0.50000 0.00000 1.00000
Pb1 Pb 0.01858 0.92772 0.29631 1.00000
Pb2 Pb 0.51858 0.57228 0.79631 1.00000
Pb3 Pb 0.98142 0.07228 0.70369 1.00000
Pb4 Pb 0.48142 0.42772 0.20369 1.00000
S1 S 0.31021 0.67745 0.03916 1.00000
S2 S 0.81021 0.82255 0.53916 1.00000
S3 S 0.68979 0.32255 0.96084 1.00000
S4 S 0.18979 0.17745 0.46084 1.00000
S5 S 0.33798 0.72913 0.41227 1.00000
S6 S 0.83798 0.77087 0.91227 1.00000
S7 S 0.66202 0.27087 0.58773 1.00000
S8 S 0.16202 0.22913 0.08773 1.00000
S9 S 0.87193 0.56505 0.23375 1.00000
S10 S 0.37193 0.93495 0.73375 1.00000
S11 S 0.12807 0.43495 0.76625 1.00000
S12 S 0.62807 0.06505 0.26625 1.00000
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