Sr2CaSe3
Alexandria ALEXAlex-ID: agm005646417 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_4_spg71
CaSe SrSe
2023-08-07 07:50:23.792846
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005646417).
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
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# CIF generated by HEAS from Alexandria entry agm005646417
data_agm005646417
_cell_length_a 4.37472
_cell_length_b 6.20892
_cell_length_c 7.58244
_cell_angle_alpha 114.16889
_cell_angle_beta 106.76681
_cell_angle_gamma 89.99999
_cell_volume 178.26271
_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
Sr1 Sr 0.66726 0.16726 0.33452 1.00000
Sr2 Sr 0.33274 0.83274 0.66548 1.00000
Ca1 Ca 0.00000 0.50000 0.00000 1.00000
Se1 Se 0.34080 0.34080 0.68160 1.00000
Se2 Se 0.00000 0.00000 0.00000 1.00000
Se3 Se 0.65920 0.65920 0.31840 1.00000
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