Cs2KPaTe4
Alexandria ALEXAlex-ID: agm004834612 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
K3PaTe4 Cs3PaTe4
2022-07-16 17:00:05.086741
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004834612).
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 agm004834612
data_agm004834612
_cell_length_a 4.75481
_cell_length_b 9.16395
_cell_length_c 8.64027
_cell_angle_alpha 72.96474
_cell_angle_beta 89.99976
_cell_angle_gamma 89.99971
_cell_volume 359.96284
_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
Cs1 Cs 0.00000 0.00000 1.00000 1.00000
Cs2 Cs 0.50000 0.00000 0.50000 1.00000
K1 K 0.50000 0.50000 1.00000 1.00000
Pa1 Pa 0.00000 0.49999 0.50000 1.00000
Te1 Te 0.00000 0.69386 0.71719 1.00000
Te2 Te 1.00000 0.30614 0.28281 1.00000
Te3 Te 0.50000 0.68587 0.30482 1.00000
Te4 Te 0.50000 0.31413 0.69518 1.00000
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