TlFe2
Alexandria ALEXAlex-ID: agm005461802 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_49_spg141
Fe Tl
2023-03-20 18:24:50.847515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005461802).
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 agm005461802
data_agm005461802
_cell_length_a 7.62968
_cell_length_b 7.62968
_cell_length_c 7.62968
_cell_angle_alpha 151.50042
_cell_angle_beta 151.50042
_cell_angle_gamma 40.74330
_cell_volume 100.90850
_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
Tl1 Tl 0.00000 0.00000 0.00000 1.00000
Tl2 Tl 0.75000 0.25000 0.50000 1.00000
Fe1 Fe 0.58130 0.58130 0.00000 1.00000
Fe2 Fe 0.16870 0.66870 0.50000 1.00000
Fe3 Fe 0.41870 0.41870 0.00000 1.00000
Fe4 Fe 0.33130 0.83130 0.50000 1.00000
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