Fe6HPbS2
Alexandria ALEXAlex-ID: agm007657049 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_471_spg2
FeS FeH Fe PbS
2024-07-10 02:57:13.607367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007657049).
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 agm007657049
data_agm007657049
_cell_length_a 5.67667
_cell_length_b 4.15416
_cell_length_c 8.38889
_cell_angle_alpha 76.53484
_cell_angle_beta 70.16980
_cell_angle_gamma 46.89947
_cell_volume 135.87783
_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 0.72041 0.55405 0.00498 1.00000
Fe2 Fe 0.84882 0.00296 0.81904 1.00000
Fe3 Fe 0.32890 0.00350 0.81946 1.00000
Fe4 Fe 0.67110 0.99650 0.18054 1.00000
Fe5 Fe 0.15118 0.99704 0.18096 1.00000
Fe6 Fe 0.27959 0.44595 0.99502 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
S1 S 0.11455 0.47313 0.29762 1.00000
S2 S 0.88545 0.52687 0.70238 1.00000
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