Ca3Ag4
Alexandria ALEXAlex-ID: agm005486896 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4_16_spg71
CaAg2 CaAg
2023-03-17 23:04:06.653214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005486896).
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 agm005486896
data_agm005486896
_cell_length_a 12.83624
_cell_length_b 12.83624
_cell_length_c 12.83624
_cell_angle_alpha 163.22196
_cell_angle_beta 163.22196
_cell_angle_gamma 23.81409
_cell_volume 176.19697
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.69215 0.69215 0.00000 1.00000
Ca3 Ca 0.30785 0.30785 0.00000 1.00000
Ag1 Ag 0.87581 0.87581 0.00000 1.00000
Ag2 Ag 0.12419 0.12419 0.00000 1.00000
Ag3 Ag 0.56858 0.56858 0.00000 1.00000
Ag4 Ag 0.43142 0.43142 0.00000 1.00000
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