Tl2CoAgF5
Alexandria ALEXAlex-ID: agm005152089 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_221_spg36
Tl3F5 Ag2F Tl2Co3F8 Ag
2023-01-20 13:26:36.907367
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005152089).
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 agm005152089
data_agm005152089
_cell_length_a 3.40927
_cell_length_b 8.40101
_cell_length_c 10.69345
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.70709
_cell_volume 299.90341
_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 0.87510 0.75020 0.78910 1.00000
Tl2 Tl 0.12490 0.24980 0.72730 1.00000
Tl3 Tl 0.12490 0.24980 0.28910 1.00000
Tl4 Tl 0.87510 0.75020 0.22730 1.00000
Co1 Co 0.77871 0.55742 0.50823 1.00000
Co2 Co 0.22129 0.44258 0.00823 1.00000
Ag1 Ag 0.49441 0.98883 0.00803 1.00000
Ag2 Ag 0.50559 0.01117 0.50803 1.00000
F1 F 0.34605 0.69210 0.00825 1.00000
F2 F 0.71936 0.43873 0.88658 1.00000
F3 F 0.50001 0.00001 0.75828 1.00000
F4 F 0.28062 0.56125 0.62990 1.00000
F5 F 0.90276 0.80553 0.50831 1.00000
F6 F 0.65395 0.30790 0.50825 1.00000
F7 F 0.28064 0.56127 0.38658 1.00000
F8 F 0.49999 0.99999 0.25828 1.00000
F9 F 0.71938 0.43875 0.12990 1.00000
F10 F 0.09724 0.19447 0.00831 1.00000
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