Ca2Se
Alexandria ALEXAlex-ID: agm005515224 · 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
AB2_81_spg62
CaSe Ca
2023-03-24 15:11:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005515224).
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 agm005515224
data_agm005515224
_cell_length_a 3.91056
_cell_length_b 7.04319
_cell_length_c 13.29322
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 366.13246
_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
Ca1 Ca 0.25000 0.09200 0.73671 1.00000
Ca2 Ca 0.75000 0.40800 0.23671 1.00000
Ca3 Ca 0.25000 0.59200 0.76329 1.00000
Ca4 Ca 0.75000 0.90800 0.26329 1.00000
Ca5 Ca 0.25000 0.24045 0.47461 1.00000
Ca6 Ca 0.75000 0.25955 0.97461 1.00000
Ca7 Ca 0.25000 0.74045 0.02539 1.00000
Ca8 Ca 0.75000 0.75955 0.52539 1.00000
Se1 Se 0.25000 0.62266 0.36548 1.00000
Se2 Se 0.75000 0.87734 0.86548 1.00000
Se3 Se 0.25000 0.12266 0.13452 1.00000
Se4 Se 0.75000 0.37734 0.63452 1.00000
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