K3(GeTe2)2
Alexandria ALEXAlex-ID: agm005648573 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_350_spg15
K3GeTe3 GeTe
2023-06-27 06:25:58.732717
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005648573).
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 agm005648573
data_agm005648573
_cell_length_a 8.67319
_cell_length_b 9.56249
_cell_length_c 9.90354
_cell_angle_alpha 118.86722
_cell_angle_beta 90.63711
_cell_angle_gamma 90.00001
_cell_volume 719.25171
_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 0.11508 0.76096 0.74823 1.00000
K2 K 0.38492 0.01274 0.25177 1.00000
K3 K 0.88492 0.23904 0.25177 1.00000
K4 K 0.61508 0.98726 0.74823 1.00000
K5 K 0.75000 0.50139 0.00000 1.00000
K6 K 0.25000 0.49861 1.00000 1.00000
Ge1 Ge 0.51646 0.54057 0.39139 1.00000
Ge2 Ge 0.98354 0.14917 0.60861 1.00000
Ge3 Ge 0.48354 0.45943 0.60861 1.00000
Ge4 Ge 0.01646 0.85083 0.39139 1.00000
Te1 Te 0.50582 0.71238 0.87596 1.00000
Te2 Te 0.99418 0.83642 0.12404 1.00000
Te3 Te 0.49418 0.28762 0.12404 1.00000
Te4 Te 0.00582 0.16358 0.87596 1.00000
Te5 Te 0.81868 0.66311 0.44482 1.00000
Te6 Te 0.68132 0.21829 0.55518 1.00000
Te7 Te 0.18132 0.33689 0.55518 1.00000
Te8 Te 0.31868 0.78171 0.44482 1.00000
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