Fe3S2O15
Alexandria ALEXAlex-ID: agm005273448 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C15_10_spg160
Fe2(SO4)3 Fe2O3 SO12
2023-05-08 08:58:48.320057
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273448).
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 agm005273448
data_agm005273448
_cell_length_a 7.39809
_cell_length_b 7.39809
_cell_length_c 7.39809
_cell_angle_alpha 57.55367
_cell_angle_beta 57.55367
_cell_angle_gamma 57.55367
_cell_volume 270.20949
_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 0.51068 0.00177 0.00177 1.00000
Fe2 Fe 0.00177 0.00177 0.51068 1.00000
Fe3 Fe 0.00177 0.51068 0.00177 1.00000
S1 S 0.70413 0.70413 0.70413 1.00000
S2 S 0.30340 0.30340 0.30340 1.00000
O1 O 0.62543 0.62543 0.62543 1.00000
O2 O 0.38197 0.38197 0.38197 1.00000
O3 O 0.50192 0.84601 0.84601 1.00000
O4 O 0.84601 0.84601 0.50192 1.00000
O5 O 0.84601 0.50192 0.84601 1.00000
O6 O 0.50568 0.16144 0.16144 1.00000
O7 O 0.16144 0.16144 0.50568 1.00000
O8 O 0.16144 0.50568 0.16144 1.00000
O9 O 0.11934 0.73129 0.73129 1.00000
O10 O 0.73129 0.73129 0.11934 1.00000
O11 O 0.73129 0.11934 0.73129 1.00000
O12 O 0.91966 0.25253 0.25253 1.00000
O13 O 0.25253 0.25253 0.91966 1.00000
O14 O 0.25253 0.91966 0.25253 1.00000
O15 O 0.94180 0.94180 0.94180 1.00000
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