Mn(TlS)5
Alexandria ALEXAlex-ID: agm003673412 · 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
AB5C5_36_spg12
Mn4TlS8 Tl2S Tl2S5
2022-04-09 18:02:19.194602
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673412).
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 agm003673412
data_agm003673412
_cell_length_a 6.03701
_cell_length_b 7.38138
_cell_length_c 7.53760
_cell_angle_alpha 105.98368
_cell_angle_beta 90.00000
_cell_angle_gamma 114.13793
_cell_volume 292.23059
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.68397 0.36794 0.31394 1.00000
Tl2 Tl 0.64916 0.29832 0.78783 1.00000
Tl3 Tl 0.00000 0.00000 0.50000 1.00000
Tl4 Tl 0.35084 0.70168 0.21217 1.00000
Tl5 Tl 0.31603 0.63206 0.68606 1.00000
S1 S 0.85629 0.71259 0.11467 1.00000
S2 S 0.88023 0.76045 0.70849 1.00000
S3 S 0.50000 0.00000 0.00000 1.00000
S4 S 0.11977 0.23955 0.29151 1.00000
S5 S 0.14371 0.28741 0.88533 1.00000
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