Ba5Fe4S11
Alexandria ALEXAlex-ID: agm003246781 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B5C11_0_spg31
FeS FeS2 BaS
2021-12-20 11:10:17.041367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246781).
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 agm003246781
data_agm003246781
_cell_length_a 7.43271
_cell_length_b 8.92099
_cell_length_c 15.87705
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1052.76122
_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 0.98494 0.24557 0.50000 1.00000
Ba2 Ba 0.98509 0.36379 0.80045 1.00000
Ba3 Ba 0.01491 0.86379 0.69955 1.00000
Ba4 Ba 0.98509 0.36379 0.19955 1.00000
Ba5 Ba 0.51501 0.49259 0.67167 1.00000
Ba6 Ba 0.01506 0.74557 0.00000 1.00000
Ba7 Ba 0.51501 0.49259 0.32833 1.00000
Ba8 Ba 0.01491 0.86379 0.30045 1.00000
Ba9 Ba 0.48499 0.99259 0.17167 1.00000
Ba10 Ba 0.48499 0.99259 0.82833 1.00000
Fe1 Fe 0.03139 0.63515 0.50000 1.00000
Fe2 Fe 0.96861 0.13515 0.00000 1.00000
Fe3 Fe 0.50843 0.59326 0.10782 1.00000
Fe4 Fe 0.49157 0.09326 0.39218 1.00000
Fe5 Fe 0.49157 0.09326 0.60782 1.00000
Fe6 Fe 0.66857 0.31836 0.00000 1.00000
Fe7 Fe 0.33143 0.81836 0.50000 1.00000
Fe8 Fe 0.50843 0.59326 0.89218 1.00000
S1 S 0.74129 0.14038 0.68032 1.00000
S2 S 0.07887 0.04017 0.11986 1.00000
S3 S 0.54002 0.24462 0.50000 1.00000
S4 S 0.74129 0.14038 0.31968 1.00000
S5 S 0.74804 0.69273 0.17142 1.00000
S6 S 0.25871 0.64038 0.81968 1.00000
S7 S 0.03612 0.89169 0.50000 1.00000
S8 S 0.55155 0.34711 0.12886 1.00000
S9 S 0.67084 0.07146 0.00000 1.00000
S10 S 0.44845 0.84711 0.62886 1.00000
S11 S 0.92113 0.54017 0.38014 1.00000
S12 S 0.25196 0.19273 0.32858 1.00000
S13 S 0.25196 0.19273 0.67142 1.00000
S14 S 0.32916 0.57146 0.50000 1.00000
S15 S 0.96388 0.39169 0.00000 1.00000
S16 S 0.25871 0.64038 0.18032 1.00000
S17 S 0.74804 0.69273 0.82858 1.00000
S18 S 0.92113 0.54017 0.61986 1.00000
S19 S 0.07887 0.04017 0.88014 1.00000
S20 S 0.44845 0.84711 0.37114 1.00000
S21 S 0.45998 0.74462 0.00000 1.00000
S22 S 0.55155 0.34711 0.87114 1.00000
