Y2MgSe4
Alexandria ALEXAlex-ID: agm005291368 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_33_spg62
Y2Se3 MgSe
2023-05-11 18:02:51.382559
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291368).
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 agm005291368
data_agm005291368
_cell_length_a 6.85324
_cell_length_b 8.24519
_cell_length_c 14.16954
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 800.66661
_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
Y1 Y 0.50000 0.00000 0.00000 1.00000
Y2 Y 0.00000 0.00000 0.50000 1.00000
Y3 Y 0.00000 0.50000 0.50000 1.00000
Y4 Y 0.50000 0.50000 0.00000 1.00000
Y5 Y 0.99651 0.75000 0.23484 1.00000
Y6 Y 0.00349 0.25000 0.76516 1.00000
Y7 Y 0.49651 0.25000 0.26516 1.00000
Y8 Y 0.50349 0.75000 0.73484 1.00000
Mg1 Mg 0.91360 0.25000 0.09339 1.00000
Mg2 Mg 0.08640 0.75000 0.90661 1.00000
Mg3 Mg 0.41360 0.75000 0.40661 1.00000
Mg4 Mg 0.58640 0.25000 0.59339 1.00000
Se1 Se 0.73512 0.00580 0.17031 1.00000
Se2 Se 0.26488 0.99420 0.82969 1.00000
Se3 Se 0.23512 0.99420 0.32969 1.00000
Se4 Se 0.76488 0.00580 0.67031 1.00000
Se5 Se 0.76488 0.49420 0.67031 1.00000
Se6 Se 0.23512 0.50580 0.32969 1.00000
Se7 Se 0.26488 0.50580 0.82969 1.00000
Se8 Se 0.73512 0.49420 0.17031 1.00000
Se9 Se 0.24799 0.75000 0.07308 1.00000
Se10 Se 0.75201 0.25000 0.92692 1.00000
Se11 Se 0.74799 0.25000 0.42692 1.00000
Se12 Se 0.25201 0.75000 0.57308 1.00000
Se13 Se 0.28406 0.25000 0.09012 1.00000
Se14 Se 0.71594 0.75000 0.90988 1.00000
Se15 Se 0.78406 0.75000 0.40988 1.00000
Se16 Se 0.21594 0.25000 0.59012 1.00000
