CrSe3
Alexandria ALEXAlex-ID: agm002145646 · 空间群: Pm (#6)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_57_spg11
CrSe2 Se
2018-07-04 13:49:49
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002145646).
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 agm002145646
data_agm002145646
_cell_length_a 3.36480
_cell_length_b 7.09188
_cell_length_c 7.43689
_cell_angle_alpha 97.71578
_cell_angle_beta 89.56283
_cell_angle_gamma 90.01243
_cell_volume 175.85298
_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
Cr1 Cr 0.25179 0.75787 0.39117 1.00000
Cr2 Cr 0.74756 0.24071 0.64289 1.00000
Se1 Se 0.75630 0.79376 0.13982 1.00000
Se2 Se 0.75364 0.51145 0.26923 1.00000
Se3 Se 0.74773 0.87469 0.63042 1.00000
Se4 Se 0.24375 0.19457 0.87450 1.00000
Se5 Se 0.24742 0.50712 0.65542 1.00000
Se6 Se 0.25181 0.11984 0.39654 1.00000
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