Ba2UFeS5
Alexandria ALEXAlex-ID: agm005159925 · 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
Ba5(US4)3 BaS Fe FeS
2023-01-19 13:53:38.094802
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159925).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005159925
data_agm005159925
_cell_length_a 4.12107
_cell_length_b 9.10425
_cell_length_c 12.95258
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.08091
_cell_volume 473.36118
_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 0.87869 0.75738 0.83186 1.00000
Ba2 Ba 0.11791 0.23582 0.69043 1.00000
Ba3 Ba 0.12131 0.24262 0.33186 1.00000
Ba4 Ba 0.88209 0.76418 0.19043 1.00000
U1 U 0.80707 0.61413 0.51863 1.00000
U2 U 0.19293 0.38587 0.01863 1.00000
Fe1 Fe 0.56279 0.12558 0.93508 1.00000
Fe2 Fe 0.43721 0.87442 0.43508 1.00000
S1 S 0.34079 0.68159 0.01200 1.00000
S2 S 0.69005 0.38009 0.88056 1.00000
S3 S 0.50348 0.00696 0.78019 1.00000
S4 S 0.30275 0.60550 0.65720 1.00000
S5 S 0.95720 0.91440 0.51801 1.00000
S6 S 0.65921 0.31841 0.51200 1.00000
S7 S 0.30995 0.61991 0.38056 1.00000
S8 S 0.49652 0.99304 0.28019 1.00000
S9 S 0.69725 0.39450 0.15720 1.00000
S10 S 0.04280 0.08560 0.01801 1.00000
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