Cs2K3GeP3
Alexandria ALEXAlex-ID: agm035588653 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3_25_spg62
Cs2K3GeP3
2024-10-15 21:29:25.805044
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035588653).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm035588653
data_agm035588653
_cell_length_a 5.28497
_cell_length_b 14.94333
_cell_length_c 15.97820
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1261.87890
_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 0.75000 0.95083 0.31085 1.00000
Cs2 Cs 0.25000 0.04917 0.68915 1.00000
Cs3 Cs 0.25000 0.45083 0.18915 1.00000
Cs4 Cs 0.75000 0.54917 0.81085 1.00000
Cs5 Cs 0.75000 0.14357 0.50500 1.00000
Cs6 Cs 0.25000 0.85643 0.49500 1.00000
Cs7 Cs 0.25000 0.64357 0.99500 1.00000
Cs8 Cs 0.75000 0.35643 0.00500 1.00000
K1 K 0.75000 0.42698 0.56173 1.00000
K2 K 0.25000 0.57302 0.43827 1.00000
K3 K 0.25000 0.92698 0.93827 1.00000
K4 K 0.75000 0.07302 0.06173 1.00000
K5 K 0.75000 0.83049 0.09290 1.00000
K6 K 0.25000 0.16951 0.90710 1.00000
K7 K 0.25000 0.33049 0.40710 1.00000
K8 K 0.75000 0.66951 0.59290 1.00000
K9 K 0.75000 0.24036 0.25031 1.00000
K10 K 0.25000 0.75964 0.74969 1.00000
K11 K 0.25000 0.74036 0.24969 1.00000
K12 K 0.75000 0.25964 0.75031 1.00000
Ge1 Ge 0.75000 0.59257 0.29588 1.00000
Ge2 Ge 0.25000 0.40743 0.70412 1.00000
Ge3 Ge 0.25000 0.09257 0.20412 1.00000
Ge4 Ge 0.75000 0.90743 0.79588 1.00000
P1 P 0.75000 0.61725 0.15423 1.00000
P2 P 0.25000 0.38275 0.84577 1.00000
P3 P 0.25000 0.11725 0.34577 1.00000
P4 P 0.75000 0.88275 0.65423 1.00000
P5 P 0.75000 0.45011 0.34954 1.00000
P6 P 0.25000 0.54989 0.65046 1.00000
P7 P 0.25000 0.95011 0.15046 1.00000
P8 P 0.75000 0.04989 0.84954 1.00000
P9 P 0.75000 0.71204 0.38617 1.00000
P10 P 0.25000 0.28796 0.61383 1.00000
P11 P 0.25000 0.21204 0.11383 1.00000
P12 P 0.75000 0.78796 0.88617 1.00000
