Th4Fe2S5O4
Alexandria ALEXAlex-ID: agm009603733 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C4D5_1_spg1
ThSO FeS Fe
2024-03-31 13:35:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009603733).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009603733
data_agm009603733
_cell_length_a 3.91226
_cell_length_b 7.94943
_cell_length_c 9.56444
_cell_angle_alpha 102.51374
_cell_angle_beta 100.22226
_cell_angle_gamma 90.13028
_cell_volume 285.52315
_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
Th1 Th 0.16067 0.58464 0.34280 1.00000
Th2 Th 0.16990 0.08615 0.35809 1.00000
Th3 Th 0.80293 0.41786 0.65855 1.00000
Th4 Th 0.79328 0.90708 0.64558 1.00000
Fe1 Fe 0.49557 0.32367 0.00258 1.00000
Fe2 Fe 0.90441 0.76703 0.96334 1.00000
S1 S 0.34602 0.72427 0.79460 1.00000
S2 S 0.35007 0.17604 0.76305 1.00000
S3 S 0.61631 0.29327 0.24221 1.00000
S4 S 0.61459 0.82211 0.21167 1.00000
S5 S 0.99816 0.48647 0.00796 1.00000
O1 O 0.72972 0.62414 0.49787 1.00000
O2 O 0.73615 0.12774 0.50674 1.00000
O3 O 0.23675 0.38372 0.51299 1.00000
O4 O 0.22946 0.86782 0.49197 1.00000
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