Cs2C2Se
Alexandria ALEXAlex-ID: agm002964355 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_3_spg127
Cs2Se C
2016-12-01 04:22:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002964355).
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 agm002964355
data_agm002964355
_cell_length_a 8.68658
_cell_length_b 8.68658
_cell_length_c 4.31191
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 325.36189
_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
Cs1 Cs 0.21904 0.71904 0.50000 1.00000
Cs2 Cs 0.71904 0.78096 0.50000 1.00000
Cs3 Cs 0.78096 0.28096 0.50000 1.00000
Cs4 Cs 0.28096 0.21904 0.50000 1.00000
C1 C 0.44831 0.94831 0.00000 1.00000
C2 C 0.94831 0.55169 0.00000 1.00000
C3 C 0.55169 0.05169 0.00000 1.00000
C4 C 0.05169 0.44831 0.00000 1.00000
Se1 Se 0.00000 0.00000 0.00000 1.00000
Se2 Se 0.50000 0.50000 0.00000 1.00000
