Sc3(CdAg)4
Alexandria ALEXAlex-ID: agm005694589 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_25_spg71
ScCd2Ag ScAg2
2023-07-02 02:02:47.294954
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005694589).
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 agm005694589
data_agm005694589
_cell_length_a 3.10779
_cell_length_b 4.84854
_cell_length_c 15.26551
_cell_angle_alpha 80.85973
_cell_angle_beta 84.08759
_cell_angle_gamma 89.96030
_cell_volume 225.86716
_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
Sc1 Sc 0.13915 0.63895 0.72258 1.00000
Sc2 Sc 0.86088 0.36108 0.27742 1.00000
Sc3 Sc 0.00002 0.00002 0.99999 1.00000
Cd1 Cd 0.54752 0.54748 0.90595 1.00000
Cd2 Cd 0.45251 0.45256 0.09404 1.00000
Cd3 Cd 0.31534 0.81597 0.36797 1.00000
Cd4 Cd 0.68468 0.18405 0.63204 1.00000
Ag1 Ag 0.59163 0.09206 0.81695 1.00000
Ag2 Ag 0.26916 0.26875 0.46251 1.00000
Ag3 Ag 0.73086 0.73127 0.53750 1.00000
Ag4 Ag 0.40840 0.90797 0.18304 1.00000
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