Sc2Ag15As2
Alexandria ALEXAlex-ID: agm008973096 · 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
A2B2C15_1_spg166
Ag ScAs
2024-06-01 12:44:05.054749
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008973096).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm008973096
data_agm008973096
_cell_length_a 7.34364
_cell_length_b 7.34364
_cell_length_c 7.34364
_cell_angle_alpha 82.17152
_cell_angle_beta 82.17152
_cell_angle_gamma 82.17152
_cell_volume 385.88550
_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 0.38256 0.38256 0.38256 1.00000
Sc2 Sc 0.61744 0.61744 0.61744 1.00000
Ag1 Ag 0.50000 0.00000 0.00000 1.00000
Ag2 Ag 0.00000 0.00000 0.50000 1.00000
Ag3 Ag 0.00000 0.50000 0.00000 1.00000
Ag4 Ag 0.00000 0.65854 0.34146 1.00000
Ag5 Ag 0.65854 0.34146 0.00000 1.00000
Ag6 Ag 0.34146 0.00000 0.65854 1.00000
Ag7 Ag 0.34146 0.65854 0.00000 1.00000
Ag8 Ag 0.65854 0.00000 0.34146 1.00000
Ag9 Ag 0.00000 0.34146 0.65854 1.00000
Ag10 Ag 0.17589 0.66778 0.66778 1.00000
Ag11 Ag 0.66778 0.66778 0.17589 1.00000
Ag12 Ag 0.66778 0.17589 0.66778 1.00000
Ag13 Ag 0.82411 0.33222 0.33222 1.00000
Ag14 Ag 0.33222 0.33222 0.82411 1.00000
Ag15 Ag 0.33222 0.82411 0.33222 1.00000
As1 As 0.19799 0.19799 0.19799 1.00000
As2 As 0.80201 0.80201 0.80201 1.00000
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