Ti(FeSe2)2
Alexandria ALEXAlex-ID: agm005487236 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1753_spg2
FeSe TiSe2
2023-03-18 03:32:14.585355
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005487236).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005487236
data_agm005487236
_cell_length_a 3.92270
_cell_length_b 6.05515
_cell_length_c 6.87950
_cell_angle_alpha 81.96595
_cell_angle_beta 105.31593
_cell_angle_gamma 101.82558
_cell_volume 153.62100
_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 0.50000 0.50000 0.00000 1.00000
Fe1 Fe 0.89020 0.19785 0.96739 1.00000
Fe2 Fe 0.10980 0.80215 0.03261 1.00000
Se1 Se 0.73280 0.90189 0.20081 1.00000
Se2 Se 0.09955 0.42874 0.24979 1.00000
Se3 Se 0.26720 0.09811 0.79919 1.00000
Se4 Se 0.90045 0.57126 0.75021 1.00000
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