LiCa4Cd
Alexandria ALEXAlex-ID: agm005784875 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_506_spg123
Ca2Cd Li3Ca2Cd Ca
2023-07-28 23:07:17.621409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005784875).
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 agm005784875
data_agm005784875
_cell_length_a 3.91004
_cell_length_b 3.91004
_cell_length_c 13.25158
_cell_angle_alpha 89.99961
_cell_angle_beta 89.99961
_cell_angle_gamma 89.99979
_cell_volume 202.59559
_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
Li1 Li 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.49998 0.49998 0.85070 1.00000
Ca2 Ca 0.50002 0.50002 0.14930 1.00000
Ca3 Ca 0.99999 0.99999 0.64050 1.00000
Ca4 Ca 0.00001 0.00001 0.35950 1.00000
Cd1 Cd 0.50000 0.50000 0.50000 1.00000
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