K3Tl7Pt4
Alexandria ALEXAlex-ID: agm005695481 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C7_31_spg12
KTl5Pt3 KTl2Pt KPt2
2023-06-29 16:43:47.642376
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005695481).
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 agm005695481
data_agm005695481
_cell_length_a 4.72595
_cell_length_b 9.32110
_cell_length_c 9.70790
_cell_angle_alpha 67.35927
_cell_angle_beta 75.91225
_cell_angle_gamma 75.31479
_cell_volume 376.66751
_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 0.31293 0.17974 0.19440 1.00000
K2 K 0.68707 0.82026 0.80560 1.00000
K3 K 0.00000 0.50000 0.50000 1.00000
Tl1 Tl 0.30918 0.83620 0.54544 1.00000
Tl2 Tl 0.50176 0.22804 0.76843 1.00000
Tl3 Tl 0.83399 0.39797 0.93404 1.00000
Tl4 Tl 0.69082 0.16380 0.45456 1.00000
Tl5 Tl 0.16601 0.60203 0.06596 1.00000
Tl6 Tl 0.00000 0.00000 0.00000 1.00000
Tl7 Tl 0.49824 0.77196 0.23157 1.00000
Pt1 Pt 0.66073 0.46249 0.21604 1.00000
Pt2 Pt 0.33927 0.53751 0.78396 1.00000
Pt3 Pt 0.87978 0.89901 0.34142 1.00000
Pt4 Pt 0.12022 0.10099 0.65858 1.00000
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