Tc5Se3
Alexandria ALEXAlex-ID: agm005493367 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5_1_spg65
TcSe2 Tc
2023-03-19 04:00:03.597848
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005493367).
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 agm005493367
data_agm005493367
_cell_length_a 5.35877
_cell_length_b 5.35877
_cell_length_c 4.44129
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.06864
_cell_volume 120.53947
_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
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Tc2 Tc 0.00000 0.50000 0.00000 1.00000
Tc3 Tc 0.50000 0.00000 0.00000 1.00000
Tc4 Tc 0.23741 0.23741 0.50000 1.00000
Tc5 Tc 0.76259 0.76259 0.50000 1.00000
Se1 Se 0.50000 0.50000 0.00000 1.00000
Se2 Se 0.75577 0.24423 0.50000 1.00000
Se3 Se 0.24423 0.75577 0.50000 1.00000
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