KTc(AgI4)2
Alexandria ALEXAlex-ID: agm004913628 · 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
ABC2D8_294_spg2
K2TcI6 TcI4 I AgI
2023-01-01 22:25:52.330722
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004913628).
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 agm004913628
data_agm004913628
_cell_length_a 7.31473
_cell_length_b 6.73473
_cell_length_c 10.09755
_cell_angle_alpha 71.06430
_cell_angle_beta 89.95813
_cell_angle_gamma 97.06409
_cell_volume 466.50460
_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 0.00000 0.00000 0.50000 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.61733 0.53338 0.79610 1.00000
Ag2 Ag 0.38267 0.46662 0.20390 1.00000
I1 I 0.09171 0.69541 0.24180 1.00000
I2 I 0.66169 0.76233 0.99219 1.00000
I3 I 0.83686 0.18046 0.16063 1.00000
I4 I 0.90829 0.30459 0.75820 1.00000
I5 I 0.33831 0.23767 0.00781 1.00000
I6 I 0.16314 0.81954 0.83937 1.00000
I7 I 0.51216 0.73977 0.52319 1.00000
I8 I 0.48784 0.26023 0.47681 1.00000
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