Sr3CaAg2
Alexandria ALEXAlex-ID: agm005675596 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_1487_spg12
Sr2CaAg2 Sr7Ag3 Ca5Ag3
2023-08-07 08:29:31.356719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005675596).
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 agm005675596
data_agm005675596
_cell_length_a 4.56814
_cell_length_b 9.59322
_cell_length_c 11.41088
_cell_angle_alpha 75.55184
_cell_angle_beta 78.45332
_cell_angle_gamma 76.22603
_cell_volume 465.02308
_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
Sr1 Sr 0.15604 0.93030 0.75761 1.00000
Sr2 Sr 0.84396 0.06970 0.24239 1.00000
Sr3 Sr 0.41696 0.23428 0.93181 1.00000
Sr4 Sr 0.58304 0.76572 0.06819 1.00000
Sr5 Sr 0.58274 0.27849 0.55604 1.00000
Sr6 Sr 0.41726 0.72151 0.44396 1.00000
Ca1 Ca 0.83699 0.57467 0.75136 1.00000
Ca2 Ca 0.16301 0.42533 0.24864 1.00000
Ag1 Ag 0.23293 0.58719 0.94695 1.00000
Ag2 Ag 0.76707 0.41281 0.05305 1.00000
Ag3 Ag 0.76871 0.91029 0.55230 1.00000
Ag4 Ag 0.23129 0.08971 0.44770 1.00000
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