NdY2(AgS2)3
Alexandria ALEXAlex-ID: agm004600366 · 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
AB2C3D6_166_spg12
Nd10S19 Ag2S YAgS2 Ag
2022-06-30 05:05:33.680282
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004600366).
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 agm004600366
data_agm004600366
_cell_length_a 4.10525
_cell_length_b 9.56995
_cell_length_c 8.04466
_cell_angle_alpha 104.90635
_cell_angle_beta 104.78271
_cell_angle_gamma 90.00000
_cell_volume 294.57640
_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
Nd1 Nd 0.50000 0.00000 0.00000 1.00000
Y1 Y 0.83365 0.66346 0.66731 1.00000
Y2 Y 0.16635 0.33654 0.33269 1.00000
Ag1 Ag 0.50000 0.50000 0.00000 1.00000
Ag2 Ag 0.82773 0.05854 0.65547 1.00000
Ag3 Ag 0.17227 0.94146 0.34453 1.00000
S1 S 0.31323 0.85476 0.62647 1.00000
S2 S 0.65713 0.51976 0.31426 1.00000
S3 S 0.68677 0.14524 0.37353 1.00000
S4 S 0.98906 0.20012 0.97813 1.00000
S5 S 0.01094 0.79988 0.02187 1.00000
S6 S 0.34287 0.48024 0.68574 1.00000
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