Fe11S12
Alexandria ALEXAlex-ID: agm006222004 · 空间群: Cc (#9)
基础信息
组成
能量与稳定性
电子结构
其他信息
A11B12_1_spg9
FeS FeS2
2024-10-21 00:09:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006222004).
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 agm006222004
data_agm006222004
_cell_length_a 6.52182
_cell_length_b 6.60641
_cell_length_c 16.19330
_cell_angle_alpha 97.19078
_cell_angle_beta 75.30970
_cell_angle_gamma 119.57733
_cell_volume 586.94915
_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
Fe1 Fe 0.24813 0.51759 0.83099 1.00000
Fe2 Fe 0.98055 0.98241 0.33099 1.00000
Fe3 Fe 0.87740 0.59347 0.67168 1.00000
Fe4 Fe 0.53393 0.90653 0.17168 1.00000
Fe5 Fe 0.64860 0.92196 0.85017 1.00000
Fe6 Fe 0.97663 0.57804 0.35017 1.00000
Fe7 Fe 0.82676 0.03132 0.68093 1.00000
Fe8 Fe 0.04544 0.46868 0.18093 1.00000
Fe9 Fe 0.30914 0.56456 0.65715 1.00000
Fe10 Fe 0.99457 0.93544 0.15715 1.00000
Fe11 Fe 0.67065 0.50732 0.83728 1.00000
Fe12 Fe 0.41333 0.99268 0.33728 1.00000
Fe13 Fe 0.32673 0.50018 0.47791 1.00000
Fe14 Fe 0.07655 0.99982 0.97791 1.00000
Fe15 Fe 0.45720 0.08169 0.51266 1.00000
Fe16 Fe 0.62551 0.41831 0.01266 1.00000
Fe17 Fe 0.88625 0.07842 0.50098 1.00000
Fe18 Fe 0.05783 0.42158 0.00098 1.00000
Fe19 Fe 0.90289 0.50879 0.51018 1.00000
Fe20 Fe 0.64411 0.99121 0.01018 1.00000
Fe21 Fe 0.27303 0.10928 0.80985 1.00000
Fe22 Fe 0.41375 0.39072 0.30985 1.00000
S1 S 0.73816 0.77404 0.07341 1.00000
S2 S 0.21412 0.72596 0.57341 1.00000
S3 S 0.97820 0.64377 0.91993 1.00000
S4 S 0.58443 0.85623 0.41993 1.00000
S5 S 0.46576 0.40243 0.73029 1.00000
S6 S 0.31333 0.09757 0.23029 1.00000
S7 S 0.19247 0.22068 0.57915 1.00000
S8 S 0.22179 0.27932 0.07915 1.00000
S9 S 0.58204 0.35586 0.41251 1.00000
S10 S 0.47618 0.14414 0.91251 1.00000
S11 S 0.70103 0.72310 0.58590 1.00000
S12 S 0.22793 0.77690 0.08590 1.00000
S13 S 0.07652 0.86557 0.43493 1.00000
S14 S 0.46094 0.63443 0.93493 1.00000
S15 S 0.72683 0.28463 0.09972 1.00000
S16 S 0.69220 0.21537 0.59972 1.00000
S17 S 0.97940 0.15852 0.89909 1.00000
S18 S 0.07088 0.34148 0.39909 1.00000
S19 S 0.81735 0.12422 0.24704 1.00000
S20 S 0.94312 0.37578 0.74704 1.00000
S21 S 0.94952 0.88227 0.75752 1.00000
S22 S 0.31725 0.61773 0.25752 1.00000
S23 S 0.81566 0.63315 0.25411 1.00000
S24 S 0.43251 0.86685 0.75411 1.00000
