Yb2MgSe4
Alexandria ALEXAlex-ID: agm005229461 · 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_80_spg62
MgSe Se YbSe
2023-05-12 05:11:08.345253
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005229461).
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 agm005229461
data_agm005229461
_cell_length_a 3.98973
_cell_length_b 13.71470
_cell_length_c 13.42848
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 734.77894
_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
Yb1 Yb 0.25000 0.07317 0.11641 1.00000
Yb2 Yb 0.75000 0.92683 0.88359 1.00000
Yb3 Yb 0.75000 0.57317 0.38359 1.00000
Yb4 Yb 0.25000 0.42683 0.61641 1.00000
Yb5 Yb 0.25000 0.70340 0.13591 1.00000
Yb6 Yb 0.75000 0.29660 0.86409 1.00000
Yb7 Yb 0.75000 0.20340 0.36409 1.00000
Yb8 Yb 0.25000 0.79660 0.63591 1.00000
Mg1 Mg 0.75000 0.45426 0.11099 1.00000
Mg2 Mg 0.25000 0.54574 0.88901 1.00000
Mg3 Mg 0.25000 0.95426 0.38901 1.00000
Mg4 Mg 0.75000 0.04574 0.61099 1.00000
Se1 Se 0.75000 0.62042 0.00528 1.00000
Se2 Se 0.25000 0.37958 0.99472 1.00000
Se3 Se 0.25000 0.12042 0.49472 1.00000
Se4 Se 0.75000 0.87958 0.50528 1.00000
Se5 Se 0.25000 0.88251 0.02804 1.00000
Se6 Se 0.75000 0.11749 0.97196 1.00000
Se7 Se 0.75000 0.38251 0.47196 1.00000
Se8 Se 0.25000 0.61749 0.52804 1.00000
Se9 Se 0.25000 0.25360 0.22479 1.00000
Se10 Se 0.75000 0.74640 0.77521 1.00000
Se11 Se 0.75000 0.75360 0.27521 1.00000
Se12 Se 0.25000 0.24640 0.72479 1.00000
Se13 Se 0.75000 0.01133 0.26248 1.00000
Se14 Se 0.25000 0.98867 0.73752 1.00000
Se15 Se 0.25000 0.51133 0.23752 1.00000
Se16 Se 0.75000 0.48867 0.76248 1.00000
