Ba2UInS5
Alexandria ALEXAlex-ID: agm005159779 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_221_spg36
Ba2In2S5 Ba(InS2)2 Ba5(US4)3 In
2023-01-19 13:53:32.902885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159779).
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 agm005159779
data_agm005159779
_cell_length_a 4.19104
_cell_length_b 10.38317
_cell_length_c 11.73075
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.64334
_cell_volume 499.97388
_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
Ba1 Ba 0.88197 0.76393 0.79827 1.00000
Ba2 Ba 0.11773 0.23547 0.71797 1.00000
Ba3 Ba 0.11803 0.23607 0.29827 1.00000
Ba4 Ba 0.88227 0.76453 0.21797 1.00000
U1 U 0.77516 0.55031 0.50809 1.00000
U2 U 0.22484 0.44969 0.00809 1.00000
In1 In 0.51220 0.02440 0.00768 1.00000
In2 In 0.48780 0.97560 0.50768 1.00000
S1 S 0.35433 0.70866 0.00809 1.00000
S2 S 0.71747 0.43494 0.86315 1.00000
S3 S 0.49999 0.99998 0.75915 1.00000
S4 S 0.28229 0.56458 0.65310 1.00000
S5 S 0.90392 0.80784 0.50848 1.00000
S6 S 0.64567 0.29134 0.50809 1.00000
S7 S 0.28253 0.56506 0.36315 1.00000
S8 S 0.50001 0.00002 0.25915 1.00000
S9 S 0.71771 0.43542 0.15310 1.00000
S10 S 0.09608 0.19216 0.00848 1.00000
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