LiCa3Ag2
Alexandria ALEXAlex-ID: agm034759964 · 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_3_spg65
Li4Ca5Ag4 Ca3Ag Ca5Ag3
2025-04-13 16:28:32
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034759964).
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 agm034759964
data_agm034759964
_cell_length_a 8.43474
_cell_length_b 8.43474
_cell_length_c 3.79494
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 143.39862
_cell_volume 160.98032
_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 0.50000 0.50000 0.00000 1.00000
Ca1 Ca 0.00000 0.00000 0.50000 1.00000
Ca2 Ca 0.67416 0.32584 0.50000 1.00000
Ca3 Ca 0.32584 0.67416 0.50000 1.00000
Ag1 Ag 0.15833 0.84167 0.00000 1.00000
Ag2 Ag 0.84167 0.15833 0.00000 1.00000
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