K2HfGeS5
Alexandria ALEXAlex-ID: agm005149455 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_219_spg36
K2GeS3 HfS2
2023-01-19 13:53:44.654696
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149455).
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
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# CIF generated by HEAS from Alexandria entry agm005149455
data_agm005149455
_cell_length_a 3.75646
_cell_length_b 9.63276
_cell_length_c 13.74650
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 101.24378
_cell_volume 487.87164
_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 0.87189 0.74378 0.82440 1.00000
K2 K 0.12333 0.24665 0.67663 1.00000
K3 K 0.12811 0.25622 0.32440 1.00000
K4 K 0.87667 0.75335 0.17663 1.00000
Hf1 Hf 0.78765 0.57530 0.53478 1.00000
Hf2 Hf 0.21235 0.42470 0.03478 1.00000
Ge1 Ge 0.56751 0.13503 0.92037 1.00000
Ge2 Ge 0.43249 0.86497 0.42037 1.00000
S1 S 0.33295 0.66589 0.00273 1.00000
S2 S 0.68617 0.37234 0.89879 1.00000
S3 S 0.50852 0.01704 0.78878 1.00000
S4 S 0.30103 0.60207 0.65349 1.00000
S5 S 0.94308 0.88616 0.52400 1.00000
S6 S 0.66705 0.33411 0.50273 1.00000
S7 S 0.31383 0.62766 0.39879 1.00000
S8 S 0.49148 0.98296 0.28878 1.00000
S9 S 0.69897 0.39793 0.15349 1.00000
S10 S 0.05692 0.11384 0.02400 1.00000
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