Tm4NiCl5
Alexandria ALEXAlex-ID: agm006123737 · 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
AB4C5_220_spg12
Tm3Ni TmNi TmCl3
2023-10-10 22:44:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006123737).
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 agm006123737
data_agm006123737
_cell_length_a 3.79400
_cell_length_b 8.05399
_cell_length_c 9.16274
_cell_angle_alpha 101.32483
_cell_angle_beta 101.94862
_cell_angle_gamma 90.00000
_cell_volume 268.34404
_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 0.64730 0.07218 0.29461 1.00000
Tm2 Tm 0.00344 0.22029 0.00687 1.00000
Tm3 Tm 0.35270 0.92782 0.70539 1.00000
Tm4 Tm 0.99656 0.77971 0.99313 1.00000
Ni1 Ni 0.50000 0.00000 0.00000 1.00000
Cl1 Cl 0.16750 0.31795 0.33500 1.00000
Cl2 Cl 0.18334 0.85291 0.36667 1.00000
Cl3 Cl 0.81667 0.14709 0.63333 1.00000
Cl4 Cl 0.50000 0.50000 0.00000 1.00000
Cl5 Cl 0.83250 0.68205 0.66500 1.00000
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