K8Ge6As
Alexandria ALEXAlex-ID: agm072229040 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_3_spg148
K5GeAs3 K3As KGe
2024-10-06 14:39:42.432664
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072229040).
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 agm072229040
data_agm072229040
_cell_length_a 8.35977
_cell_length_b 8.35977
_cell_length_c 8.35977
_cell_angle_alpha 87.94529
_cell_angle_beta 87.94529
_cell_angle_gamma 87.94529
_cell_volume 583.12833
_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 0.21615 0.21615 0.21615 1.00000
K2 K 0.78385 0.78385 0.78385 1.00000
K3 K 0.75742 0.08032 0.34448 1.00000
K4 K 0.34448 0.75742 0.08032 1.00000
K5 K 0.08032 0.34448 0.75742 1.00000
K6 K 0.24258 0.91968 0.65552 1.00000
K7 K 0.65552 0.24258 0.91968 1.00000
K8 K 0.91968 0.65552 0.24258 1.00000
Ge1 Ge 0.28323 0.54491 0.43716 1.00000
Ge2 Ge 0.43716 0.28323 0.54491 1.00000
Ge3 Ge 0.54491 0.43716 0.28323 1.00000
Ge4 Ge 0.71677 0.45509 0.56284 1.00000
Ge5 Ge 0.56284 0.71677 0.45509 1.00000
Ge6 Ge 0.45509 0.56284 0.71677 1.00000
As1 As 0.00000 0.00000 0.00000 1.00000
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