K2TiFeSe4
Alexandria ALEXAlex-ID: agm019458151 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_489_spg70
K2TiSe3 FeSe
2024-10-27 01:55:08.629970
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019458151).
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 agm019458151
data_agm019458151
_cell_length_a 14.05188
_cell_length_b 12.53545
_cell_length_c 7.51752
_cell_angle_alpha 85.07054
_cell_angle_beta 62.72078
_cell_angle_gamma 32.20868
_cell_volume 483.45000
_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
K1 K 0.17840 0.17840 0.82160 1.00000
K2 K 0.82160 0.82160 0.17840 1.00000
K3 K 0.07160 0.07160 0.42840 1.00000
K4 K 0.42840 0.42840 0.07160 1.00000
Ti1 Ti 0.75000 0.75000 0.75000 1.00000
Ti2 Ti 0.50000 0.50000 0.50000 1.00000
Fe1 Fe 0.25000 0.25000 0.25000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
Se1 Se 0.79799 0.09093 0.40497 1.00000
Se2 Se 0.70611 0.40497 0.09093 1.00000
Se3 Se 0.40497 0.70611 0.79799 1.00000
Se4 Se 0.09093 0.79799 0.70611 1.00000
Se5 Se 0.45201 0.15907 0.84503 1.00000
Se6 Se 0.54389 0.84503 0.15907 1.00000
Se7 Se 0.84503 0.54389 0.45201 1.00000
Se8 Se 0.15907 0.45201 0.54389 1.00000
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