Sc3(GaAg2)2
Alexandria ALEXAlex-ID: agm005607206 · 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
A2B3C4_664_spg12
ScAg4 ScAg2 Sc3Ga5
2023-06-28 04:57:00.139022
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005607206).
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 agm005607206
data_agm005607206
_cell_length_a 4.57888
_cell_length_b 5.55837
_cell_length_c 8.57726
_cell_angle_alpha 117.98462
_cell_angle_beta 90.00000
_cell_angle_gamma 114.32364
_cell_volume 170.52165
_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 0.66545 0.33091 0.66672 1.00000
Sc2 Sc 0.00000 0.00000 0.00000 1.00000
Sc3 Sc 0.33455 0.66909 0.33328 1.00000
Ga1 Ga 0.61141 0.22281 0.28091 1.00000
Ga2 Ga 0.38859 0.77719 0.71909 1.00000
Ag1 Ag 0.71563 0.43125 0.05870 1.00000
Ag2 Ag 0.28437 0.56875 0.94130 1.00000
Ag3 Ag 0.93969 0.87938 0.61183 1.00000
Ag4 Ag 0.06031 0.12062 0.38817 1.00000
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