Sm3AuSe2
Alexandria ALEXAlex-ID: agm005690661 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2914_spg15
Sm6AuSe5 SmAu
2023-08-24 20:55:18.383126
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005690661).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005690661
data_agm005690661
_cell_length_a 7.32187
_cell_length_b 7.32187
_cell_length_c 13.22473
_cell_angle_alpha 100.77149
_cell_angle_beta 100.77148
_cell_angle_gamma 108.95782
_cell_volume 634.88192
_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
Sm1 Sm 0.16698 0.66371 0.83552 1.00000
Sm2 Sm 0.66853 0.17181 0.83552 1.00000
Sm3 Sm 0.08302 0.08629 0.66448 1.00000
Sm4 Sm 0.58147 0.57819 0.66448 1.00000
Sm5 Sm 0.99671 0.49671 0.50000 1.00000
Sm6 Sm 0.50329 0.00329 0.50000 1.00000
Sm7 Sm 0.42181 0.41853 0.33552 1.00000
Sm8 Sm 0.91371 0.91698 0.33552 1.00000
Sm9 Sm 0.82819 0.33147 0.16448 1.00000
Sm10 Sm 0.33629 0.83302 0.16448 1.00000
Sm11 Sm 0.25329 0.25329 1.00000 1.00000
Sm12 Sm 0.74671 0.74671 0.00000 1.00000
Au1 Au 0.91596 0.91596 0.83192 1.00000
Au2 Au 0.33404 0.83404 0.66808 1.00000
Au3 Au 0.16596 0.66596 0.33192 1.00000
Au4 Au 0.08404 0.08404 0.16808 1.00000
Se1 Se 0.00021 0.50021 0.00042 1.00000
Se2 Se 0.41766 0.41766 0.83531 1.00000
Se3 Se 0.83234 0.33234 0.66469 1.00000
Se4 Se 0.24979 0.24979 0.49958 1.00000
Se5 Se 0.75021 0.75021 0.50042 1.00000
Se6 Se 0.66766 0.16766 0.33531 1.00000
Se7 Se 0.58234 0.58234 0.16469 1.00000
Se8 Se 0.49979 0.99979 0.99958 1.00000
