CaIn2CuSn6
Alexandria ALEXAlex-ID: agm071368092 · 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
CaSn3 Sn Cu In
2024-09-09 10:12:44.988626
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071368092).
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 agm071368092
data_agm071368092
_cell_length_a 10.25061
_cell_length_b 10.25061
_cell_length_c 10.25061
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1077.08156
_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 0.62500 0.62500 0.62500 1.00000
Ca2 Ca 0.87500 0.37500 0.12500 1.00000
Ca3 Ca 0.37500 0.12500 0.87500 1.00000
Ca4 Ca 0.12500 0.87500 0.37500 1.00000
In1 In 0.40773 0.40773 0.40773 1.00000
In2 In 0.09227 0.59227 0.90773 1.00000
In3 In 0.59227 0.90773 0.09227 1.00000
In4 In 0.90773 0.09227 0.59227 1.00000
In5 In 0.65773 0.15773 0.34227 1.00000
In6 In 0.84227 0.84227 0.84227 1.00000
In7 In 0.15773 0.34227 0.65773 1.00000
In8 In 0.34227 0.65773 0.15773 1.00000
Cu1 Cu 0.12500 0.12500 0.12500 1.00000
Cu2 Cu 0.37500 0.87500 0.62500 1.00000
Cu3 Cu 0.87500 0.62500 0.37500 1.00000
Cu4 Cu 0.62500 0.37500 0.87500 1.00000
Sn1 Sn 0.91537 0.72109 0.13015 1.00000
Sn2 Sn 0.58463 0.27891 0.63015 1.00000
Sn3 Sn 0.08463 0.22109 0.36985 1.00000
Sn4 Sn 0.41537 0.77891 0.86985 1.00000
Sn5 Sn 0.13015 0.91537 0.72109 1.00000
Sn6 Sn 0.63015 0.58463 0.27891 1.00000
Sn7 Sn 0.36985 0.08463 0.22109 1.00000
Sn8 Sn 0.86985 0.41537 0.77891 1.00000
Sn9 Sn 0.72109 0.13015 0.91537 1.00000
Sn10 Sn 0.27891 0.63015 0.58463 1.00000
Sn11 Sn 0.22109 0.36985 0.08463 1.00000
Sn12 Sn 0.77891 0.86985 0.41537 1.00000
Sn13 Sn 0.97109 0.66537 0.61985 1.00000
Sn14 Sn 0.52891 0.33463 0.11985 1.00000
Sn15 Sn 0.47109 0.83463 0.38015 1.00000
Sn16 Sn 0.02891 0.16537 0.88015 1.00000
Sn17 Sn 0.16537 0.88015 0.02891 1.00000
Sn18 Sn 0.83463 0.38015 0.47109 1.00000
Sn19 Sn 0.33463 0.11985 0.52891 1.00000
Sn20 Sn 0.66537 0.61985 0.97109 1.00000
Sn21 Sn 0.38015 0.47109 0.83463 1.00000
Sn22 Sn 0.88015 0.02891 0.16537 1.00000
Sn23 Sn 0.61985 0.97109 0.66537 1.00000
Sn24 Sn 0.11985 0.52891 0.33463 1.00000
