Na2TmCl5
Alexandria ALEXAlex-ID: agm018501013 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_2185_spg15
Na3TmCl6 TmCl3
2025-02-27 19:31:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm018501013).
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 agm018501013
data_agm018501013
_cell_length_a 7.82890
_cell_length_b 7.82890
_cell_length_c 9.73556
_cell_angle_alpha 71.25067
_cell_angle_beta 108.74933
_cell_angle_gamma 126.54359
_cell_volume 447.27810
_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
Na1 Na 0.60949 0.35026 0.71788 1.00000
Na2 Na 0.39051 0.64974 0.28212 1.00000
Na3 Na 0.64974 0.39051 0.21788 1.00000
Na4 Na 0.35026 0.60949 0.78212 1.00000
Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Tm2 Tm 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.39486 0.24077 0.94991 1.00000
Cl2 Cl 0.31605 0.95378 0.63385 1.00000
Cl3 Cl 0.60514 0.75923 0.05009 1.00000
Cl4 Cl 0.75923 0.60514 0.44991 1.00000
Cl5 Cl 0.04622 0.68395 0.13385 1.00000
Cl6 Cl 0.24077 0.39486 0.55009 1.00000
Cl7 Cl 0.95378 0.31605 0.86615 1.00000
Cl8 Cl 0.68395 0.04622 0.36615 1.00000
Cl9 Cl 0.16494 0.16494 0.25000 1.00000
Cl10 Cl 0.83506 0.83506 0.75000 1.00000
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