Er3SiSe2
Alexandria ALEXAlex-ID: agm043671704 · 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_36_spg70
Er3SiSe2
2025-01-19 07:45:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm043671704).
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 agm043671704
data_agm043671704
_cell_length_a 13.50579
_cell_length_b 12.87879
_cell_length_c 7.05214
_cell_angle_alpha 79.47202
_cell_angle_beta 69.63964
_cell_angle_gamma 30.88834
_cell_volume 573.00992
_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
Er1 Er 0.66442 0.16356 0.84953 1.00000
Er2 Er 0.16356 0.66442 0.32250 1.00000
Er3 Er 0.58558 0.08644 0.40047 1.00000
Er4 Er 0.08644 0.58558 0.92750 1.00000
Er5 Er 0.48547 0.01453 0.01453 1.00000
Er6 Er 0.01453 0.48547 0.48547 1.00000
Er7 Er 0.92750 0.40047 0.08644 1.00000
Er8 Er 0.40047 0.92750 0.58558 1.00000
Er9 Er 0.32250 0.84953 0.16356 1.00000
Er10 Er 0.84953 0.32250 0.66442 1.00000
Er11 Er 0.76453 0.23547 0.23547 1.00000
Er12 Er 0.23547 0.76453 0.76453 1.00000
Si1 Si 0.91652 0.91652 0.08348 1.00000
Si2 Si 0.33348 0.33348 0.16652 1.00000
Si3 Si 0.16652 0.16652 0.33348 1.00000
Si4 Si 0.08348 0.08348 0.91652 1.00000
Se1 Se 0.99833 0.99833 0.50167 1.00000
Se2 Se 0.41826 0.41826 0.58174 1.00000
Se3 Se 0.83174 0.83174 0.66826 1.00000
Se4 Se 0.25167 0.25167 0.74833 1.00000
Se5 Se 0.74833 0.74833 0.25167 1.00000
Se6 Se 0.66826 0.66826 0.83174 1.00000
Se7 Se 0.58174 0.58174 0.41826 1.00000
Se8 Se 0.50167 0.50167 0.99833 1.00000
