Tm4FeS7
Alexandria ALEXAlex-ID: agm005257906 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_25_spg8
FeS Tm2S3
2023-05-06 10:54:57.735317
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005257906).
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 agm005257906
data_agm005257906
_cell_length_a 6.41522
_cell_length_b 6.41522
_cell_length_c 11.29487
_cell_angle_alpha 76.03190
_cell_angle_beta 76.03190
_cell_angle_gamma 33.88804
_cell_volume 250.79460
_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
Tm1 Tm 0.69508 0.69508 0.20831 1.00000
Tm2 Tm 0.30452 0.30452 0.80057 1.00000
Tm3 Tm 0.99907 0.99907 0.00623 1.00000
Tm4 Tm 0.11155 0.11155 0.56390 1.00000
Fe1 Fe 0.89080 0.89080 0.42494 1.00000
S1 S 0.74428 0.74428 0.63720 1.00000
S2 S 0.27048 0.27048 0.35457 1.00000
S3 S 0.33766 0.33766 0.05244 1.00000
S4 S 0.65937 0.65937 0.94786 1.00000
S5 S 0.03361 0.03361 0.22693 1.00000
S6 S 0.96274 0.96274 0.78382 1.00000
S7 S 0.49083 0.49083 0.49324 1.00000
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