CaTl2NiSn6
Alexandria ALEXAlex-ID: agm071535591 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2690_spg212
Tl17Sn12 CaSn3 Tl NiSn2
2024-09-09 10:46:51.567708
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071535591).
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 agm071535591
data_agm071535591
_cell_length_a 10.26518
_cell_length_b 10.26518
_cell_length_c 10.26518
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1081.68328
_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
Ca1 Ca 0.12500 0.12500 0.12500 1.00000
Ca2 Ca 0.37500 0.87500 0.62500 1.00000
Ca3 Ca 0.87500 0.62500 0.37500 1.00000
Ca4 Ca 0.62500 0.37500 0.87500 1.00000
Tl1 Tl 0.90500 0.90500 0.90500 1.00000
Tl2 Tl 0.59500 0.09500 0.40500 1.00000
Tl3 Tl 0.09500 0.40500 0.59500 1.00000
Tl4 Tl 0.40500 0.59500 0.09500 1.00000
Tl5 Tl 0.15500 0.65500 0.84500 1.00000
Tl6 Tl 0.34500 0.34500 0.34500 1.00000
Tl7 Tl 0.65500 0.84500 0.15500 1.00000
Tl8 Tl 0.84500 0.15500 0.65500 1.00000
Ni1 Ni 0.62500 0.62500 0.62500 1.00000
Ni2 Ni 0.87500 0.37500 0.12500 1.00000
Ni3 Ni 0.37500 0.12500 0.87500 1.00000
Ni4 Ni 0.12500 0.87500 0.37500 1.00000
Sn1 Sn 0.41481 0.21873 0.64021 1.00000
Sn2 Sn 0.08519 0.78127 0.14021 1.00000
Sn3 Sn 0.58519 0.71873 0.85979 1.00000
Sn4 Sn 0.91481 0.28127 0.35979 1.00000
Sn5 Sn 0.64021 0.41481 0.21873 1.00000
Sn6 Sn 0.14021 0.08519 0.78127 1.00000
Sn7 Sn 0.85979 0.58519 0.71873 1.00000
Sn8 Sn 0.35979 0.91481 0.28127 1.00000
Sn9 Sn 0.21873 0.64021 0.41481 1.00000
Sn10 Sn 0.78127 0.14021 0.08519 1.00000
Sn11 Sn 0.71873 0.85979 0.58519 1.00000
Sn12 Sn 0.28127 0.35979 0.91481 1.00000
Sn13 Sn 0.46873 0.16481 0.10979 1.00000
Sn14 Sn 0.03127 0.83519 0.60979 1.00000
Sn15 Sn 0.96873 0.33519 0.89021 1.00000
Sn16 Sn 0.53127 0.66481 0.39021 1.00000
Sn17 Sn 0.66481 0.39021 0.53127 1.00000
Sn18 Sn 0.33519 0.89021 0.96873 1.00000
Sn19 Sn 0.83519 0.60979 0.03127 1.00000
Sn20 Sn 0.16481 0.10979 0.46873 1.00000
Sn21 Sn 0.89021 0.96873 0.33519 1.00000
Sn22 Sn 0.39021 0.53127 0.66481 1.00000
Sn23 Sn 0.10979 0.46873 0.16481 1.00000
Sn24 Sn 0.60979 0.03127 0.83519 1.00000
