Sr3Ca7Ac2
Alexandria ALEXAlex-ID: agm101312901 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C7_3_spg166
Sr Ca Ac
2025-05-15 17:48:53
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101312901).
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 agm101312901
data_agm101312901
_cell_length_a 7.36176
_cell_length_b 7.36176
_cell_length_c 13.05134
_cell_angle_alpha 73.59370
_cell_angle_beta 106.40630
_cell_angle_gamma 119.93210
_cell_volume 579.43839
_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 0.99893 0.99893 0.50000 1.00000
Sr2 Sr 0.14486 0.85308 0.93779 1.00000
Sr3 Sr 0.85308 0.14486 0.06221 1.00000
Ca1 Ca 0.49910 0.49910 0.00000 1.00000
Ca2 Ca 0.08242 0.41497 0.75708 1.00000
Ca3 Ca 0.58898 0.91541 0.75703 1.00000
Ca4 Ca 0.58325 0.40854 0.75786 1.00000
Ca5 Ca 0.91541 0.58898 0.24297 1.00000
Ca6 Ca 0.40854 0.58325 0.24214 1.00000
Ca7 Ca 0.41497 0.08242 0.24292 1.00000
Ac1 Ac 0.33347 0.66433 0.50182 1.00000
Ac2 Ac 0.66433 0.33347 0.49818 1.00000
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