TmS(O2F)2
Alexandria ALEXAlex-ID: agm004852290 · 空间群: Pmn2_1 (#31)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_712_spg31
S(OF)2 TmF3 Tm2(SO4)3 SO12
2022-07-18 18:24:30.346164
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004852290).
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 agm004852290
data_agm004852290
_cell_length_a 5.23397
_cell_length_b 7.32095
_cell_length_c 5.63758
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 216.01900
_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 0.13380 0.37949 0.50000 1.00000
Tm2 Tm 0.63380 0.62051 0.00000 1.00000
S1 S 0.50437 0.92216 0.50000 1.00000
S2 S 0.00437 0.07784 0.00000 1.00000
O1 O 0.28623 0.05592 0.00000 1.00000
O2 O 0.78623 0.94408 0.50000 1.00000
O3 O 0.37557 0.09879 0.50000 1.00000
O4 O 0.87557 0.90121 0.00000 1.00000
O5 O 0.43082 0.81135 0.71173 1.00000
O6 O 0.93082 0.18865 0.21173 1.00000
O7 O 0.93082 0.18865 0.78827 1.00000
O8 O 0.43082 0.81135 0.28827 1.00000
F1 F 0.41917 0.44655 0.24214 1.00000
F2 F 0.41917 0.44655 0.75786 1.00000
F3 F 0.91917 0.55345 0.74214 1.00000
F4 F 0.91917 0.55345 0.25786 1.00000
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