Ca2In3Cu
Alexandria ALEXAlex-ID: agm005288229 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_139_spg8
CaIn2 CaIn Cu
2023-04-20 20:44:31.541698
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005288229).
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 agm005288229
data_agm005288229
_cell_length_a 4.79635
_cell_length_b 6.18563
_cell_length_c 6.09381
_cell_angle_alpha 93.60066
_cell_angle_beta 113.17514
_cell_angle_gamma 67.18848
_cell_volume 152.34325
_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 0.74580 0.71339 0.20498 1.00000
Ca2 Ca 0.25190 0.29770 0.80149 1.00000
In1 In 0.46723 0.67209 0.60655 1.00000
In2 In 0.05276 0.13100 0.23650 1.00000
In3 In 0.92926 0.90967 0.76820 1.00000
Cu1 Cu 0.55306 0.27616 0.38227 1.00000
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