KPa2(AgTe3)2
Alexandria ALEXAlex-ID: agm004576014 · 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
AB2C2D6_247_spg2
KPaAgTe3 KPa2Te5 PaAg7Te6
2022-06-24 00:24:25.682226
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004576014).
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 agm004576014
data_agm004576014
_cell_length_a 8.01499
_cell_length_b 8.81720
_cell_length_c 8.87221
_cell_angle_alpha 125.19728
_cell_angle_beta 92.54162
_cell_angle_gamma 58.78062
_cell_volume 408.10159
_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 0.50000 0.00000 0.50000 1.00000
Pa1 Pa 0.83911 0.32773 0.83992 1.00000
Pa2 Pa 0.16089 0.67227 0.16008 1.00000
Ag1 Ag 0.18657 0.75293 0.81388 1.00000
Ag2 Ag 0.81343 0.24707 0.18612 1.00000
Te1 Te 0.40311 0.80355 0.06869 1.00000
Te2 Te 0.98937 0.44784 0.18804 1.00000
Te3 Te 0.22812 0.81668 0.55316 1.00000
Te4 Te 0.01063 0.55216 0.81197 1.00000
Te5 Te 0.77188 0.18332 0.44684 1.00000
Te6 Te 0.59689 0.19645 0.93131 1.00000
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