Mg2Tl3SnS6
Alexandria ALEXAlex-ID: agm004635268 · 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
AB2C3D6_175_spg12
SnS2 Tl4SnS4 Tl2S5 MgS
2022-06-27 20:44:32.064986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004635268).
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 agm004635268
data_agm004635268
_cell_length_a 6.72017
_cell_length_b 6.72017
_cell_length_c 7.45281
_cell_angle_alpha 98.67271
_cell_angle_beta 98.67271
_cell_angle_gamma 120.04679
_cell_volume 277.76012
_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
Mg1 Mg 0.33442 0.66558 0.00000 1.00000
Mg2 Mg 0.66558 0.33442 0.00000 1.00000
Tl1 Tl 0.16930 0.83070 0.50000 1.00000
Tl2 Tl 0.83070 0.16930 0.50000 1.00000
Tl3 Tl 0.50000 0.50000 0.50000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
S1 S 0.93374 0.60593 0.80663 1.00000
S2 S 0.73800 0.73800 0.19978 1.00000
S3 S 0.06626 0.39407 0.19337 1.00000
S4 S 0.60593 0.93374 0.80663 1.00000
S5 S 0.26200 0.26200 0.80022 1.00000
S6 S 0.39407 0.06626 0.19337 1.00000
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