Tl2MoCl6
Alexandria ALEXAlex-ID: agm015293108 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_7_spg14
Tl2MoCl6
2024-09-26 02:08:36.040095
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm015293108).
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 agm015293108
data_agm015293108
_cell_length_a 7.57925
_cell_length_b 7.16076
_cell_length_c 12.20267
_cell_angle_alpha 54.94332
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 542.12996
_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
Tl1 Tl 0.56832 0.73355 0.25172 1.00000
Tl2 Tl 0.06832 0.26645 0.24828 1.00000
Tl3 Tl 0.93168 0.73355 0.75172 1.00000
Tl4 Tl 0.43168 0.26645 0.74828 1.00000
Mo1 Mo 0.50000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.01273 0.16964 0.76426 1.00000
Cl2 Cl 0.26021 0.78215 0.03317 1.00000
Cl3 Cl 0.31813 0.30325 0.46795 1.00000
Cl4 Cl 0.81813 0.69675 0.03205 1.00000
Cl5 Cl 0.76021 0.21785 0.46683 1.00000
Cl6 Cl 0.51273 0.83036 0.73574 1.00000
Cl7 Cl 0.98727 0.83036 0.23574 1.00000
Cl8 Cl 0.73979 0.21785 0.96683 1.00000
Cl9 Cl 0.68187 0.69675 0.53205 1.00000
Cl10 Cl 0.18187 0.30325 0.96795 1.00000
Cl11 Cl 0.23979 0.78215 0.53317 1.00000
Cl12 Cl 0.48727 0.16964 0.26426 1.00000
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