LiCa3Cd2
Alexandria ALEXAlex-ID: agm005674792 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_570_spg65
Ca5Cd3 Li3Ca2Cd CaCd
2023-08-22 10:15:38.984435
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674792).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005674792
data_agm005674792
_cell_length_a 3.83833
_cell_length_b 5.48755
_cell_length_c 8.69368
_cell_angle_alpha 108.39741
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 173.75629
_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 0.50000 0.50000 0.00000 1.00000
Ca2 Ca 0.50000 0.82856 0.65712 1.00000
Ca3 Ca 0.50000 0.17144 0.34288 1.00000
Cd1 Cd 0.00000 0.33827 0.67654 1.00000
Cd2 Cd 0.00000 0.66173 0.32346 1.00000
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