Ti(FeSe2)3
Alexandria ALEXAlex-ID: agm071264487 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2645_spg212
FeSe FeSe2 TiSe2
2024-08-07 08:47:51.783407
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071264487).
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 agm071264487
data_agm071264487
_cell_length_a 9.98580
_cell_length_b 9.98580
_cell_length_c 9.98580
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 995.74615
_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
Ti1 Ti 0.62500 0.62500 0.62500 1.00000
Ti2 Ti 0.87500 0.37500 0.12500 1.00000
Ti3 Ti 0.37500 0.12500 0.87500 1.00000
Ti4 Ti 0.12500 0.87500 0.37500 1.00000
Fe1 Fe 0.62500 0.16932 0.08068 1.00000
Fe2 Fe 0.87500 0.83068 0.58068 1.00000
Fe3 Fe 0.37500 0.66932 0.41932 1.00000
Fe4 Fe 0.12500 0.33068 0.91932 1.00000
Fe5 Fe 0.08068 0.62500 0.16932 1.00000
Fe6 Fe 0.58068 0.87500 0.83068 1.00000
Fe7 Fe 0.41932 0.37500 0.66932 1.00000
Fe8 Fe 0.91932 0.12500 0.33068 1.00000
Fe9 Fe 0.16932 0.08068 0.62500 1.00000
Fe10 Fe 0.83068 0.58068 0.87500 1.00000
Fe11 Fe 0.66932 0.41932 0.37500 1.00000
Fe12 Fe 0.33068 0.91932 0.12500 1.00000
Se1 Se 0.60610 0.64659 0.88417 1.00000
Se2 Se 0.89390 0.35341 0.38417 1.00000
Se3 Se 0.39390 0.14659 0.61583 1.00000
Se4 Se 0.10610 0.85341 0.11583 1.00000
Se5 Se 0.88417 0.60610 0.64659 1.00000
Se6 Se 0.38417 0.89390 0.35341 1.00000
Se7 Se 0.61583 0.39390 0.14659 1.00000
Se8 Se 0.11583 0.10610 0.85341 1.00000
Se9 Se 0.64659 0.88417 0.60610 1.00000
Se10 Se 0.35341 0.38417 0.89390 1.00000
Se11 Se 0.14659 0.61583 0.39390 1.00000
Se12 Se 0.85341 0.11583 0.10610 1.00000
Se13 Se 0.89659 0.35610 0.86583 1.00000
Se14 Se 0.60341 0.64390 0.36583 1.00000
Se15 Se 0.39659 0.14390 0.13417 1.00000
Se16 Se 0.10341 0.85610 0.63417 1.00000
Se17 Se 0.85610 0.63417 0.10341 1.00000
Se18 Se 0.14390 0.13417 0.39659 1.00000
Se19 Se 0.64390 0.36583 0.60341 1.00000
Se20 Se 0.35610 0.86583 0.89659 1.00000
Se21 Se 0.13417 0.39659 0.14390 1.00000
Se22 Se 0.63417 0.10341 0.85610 1.00000
Se23 Se 0.86583 0.89659 0.35610 1.00000
Se24 Se 0.36583 0.60341 0.64390 1.00000
