K2TlCuI5
Alexandria ALEXAlex-ID: agm005158221 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_217_spg36
KI3 KTlI2 KI Cu3I4
2023-01-24 18:47:57.782204
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005158221).
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 agm005158221
data_agm005158221
_cell_length_a 4.56139
_cell_length_b 11.16520
_cell_length_c 14.91643
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.78666
_cell_volume 743.65822
_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 0.88118 0.76236 0.84209 1.00000
K2 K 0.11831 0.23661 0.69177 1.00000
K3 K 0.11882 0.23764 0.34209 1.00000
K4 K 0.88169 0.76339 0.19177 1.00000
Tl1 Tl 0.80138 0.60276 0.54437 1.00000
Tl2 Tl 0.19862 0.39724 0.04437 1.00000
Cu1 Cu 0.55231 0.10461 0.90499 1.00000
Cu2 Cu 0.44769 0.89539 0.40499 1.00000
I1 I 0.34717 0.69435 0.01728 1.00000
I2 I 0.67019 0.34037 0.87316 1.00000
I3 I 0.49429 0.98858 0.75273 1.00000
I4 I 0.28906 0.57812 0.70637 1.00000
I5 I 0.96935 0.93870 0.49121 1.00000
I6 I 0.65283 0.30565 0.51728 1.00000
I7 I 0.32981 0.65963 0.37316 1.00000
I8 I 0.50571 0.01142 0.25273 1.00000
I9 I 0.71094 0.42188 0.20637 1.00000
I10 I 0.03065 0.06130 0.99121 1.00000
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