K2HfAsS5
Alexandria ALEXAlex-ID: agm005159289 · 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
K3AsS4 KAsS2 HfS2
2023-01-19 13:53:36.246832
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159289).
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 agm005159289
data_agm005159289
_cell_length_a 4.04411
_cell_length_b 9.46706
_cell_length_c 13.37431
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 102.33273
_cell_volume 500.23068
_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 0.87356 0.74712 0.82867 1.00000
K2 K 0.12666 0.25333 0.67847 1.00000
K3 K 0.12644 0.25288 0.32867 1.00000
K4 K 0.87334 0.74667 0.17847 1.00000
Hf1 Hf 0.79329 0.58657 0.53668 1.00000
Hf2 Hf 0.20671 0.41343 0.03668 1.00000
As1 As 0.56402 0.12803 0.92716 1.00000
As2 As 0.43598 0.87197 0.42716 1.00000
S1 S 0.33025 0.66050 0.00429 1.00000
S2 S 0.68528 0.37057 0.89757 1.00000
S3 S 0.50903 0.01807 0.78557 1.00000
S4 S 0.30603 0.61206 0.65075 1.00000
S5 S 0.94615 0.89229 0.51481 1.00000
S6 S 0.66975 0.33950 0.50429 1.00000
S7 S 0.31472 0.62943 0.39757 1.00000
S8 S 0.49097 0.98193 0.28557 1.00000
S9 S 0.69397 0.38794 0.15075 1.00000
S10 S 0.05385 0.10771 0.01481 1.00000
获取直接链接