Cs2K5HfSb4
Alexandria ALEXAlex-ID: agm020097290 · 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
AB2C4D5_8_spg62
Cs2Sb K5HfSb3
2024-11-02 06:04:38.080863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm020097290).
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 agm020097290
data_agm020097290
_cell_length_a 9.20377
_cell_length_b 11.29527
_cell_length_c 20.17651
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2097.53074
_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 0.30953 0.25000 0.15645 1.00000
Cs2 Cs 0.69047 0.75000 0.84355 1.00000
Cs3 Cs 0.80953 0.75000 0.34355 1.00000
Cs4 Cs 0.19047 0.25000 0.65645 1.00000
Cs5 Cs 0.98365 0.25000 0.46904 1.00000
Cs6 Cs 0.01635 0.75000 0.53096 1.00000
Cs7 Cs 0.48365 0.75000 0.03096 1.00000
Cs8 Cs 0.51635 0.25000 0.96904 1.00000
K1 K 0.04900 0.25000 0.00467 1.00000
K2 K 0.95100 0.75000 0.99533 1.00000
K3 K 0.54900 0.75000 0.49533 1.00000
K4 K 0.45100 0.25000 0.50467 1.00000
K5 K 0.80620 0.02777 0.08863 1.00000
K6 K 0.19380 0.97223 0.91137 1.00000
K7 K 0.30620 0.97223 0.41137 1.00000
K8 K 0.19380 0.52777 0.91137 1.00000
K9 K 0.69380 0.02777 0.58863 1.00000
K10 K 0.80620 0.47223 0.08863 1.00000
K11 K 0.69380 0.47223 0.58863 1.00000
K12 K 0.30620 0.52777 0.41137 1.00000
K13 K 0.98835 0.04677 0.26625 1.00000
K14 K 0.01165 0.95323 0.73375 1.00000
K15 K 0.48835 0.95323 0.23375 1.00000
K16 K 0.01165 0.54677 0.73375 1.00000
K17 K 0.51165 0.04677 0.76625 1.00000
K18 K 0.98835 0.45323 0.26625 1.00000
K19 K 0.51165 0.45323 0.76625 1.00000
K20 K 0.48835 0.54677 0.23375 1.00000
Hf1 Hf 0.60199 0.25000 0.33668 1.00000
Hf2 Hf 0.39801 0.75000 0.66332 1.00000
Hf3 Hf 0.10199 0.75000 0.16332 1.00000
Hf4 Hf 0.89801 0.25000 0.83668 1.00000
Sb1 Sb 0.29433 0.25000 0.33795 1.00000
Sb2 Sb 0.70567 0.75000 0.66205 1.00000
Sb3 Sb 0.79433 0.75000 0.16205 1.00000
Sb4 Sb 0.20567 0.25000 0.83795 1.00000
Sb5 Sb 0.70742 0.25000 0.20473 1.00000
Sb6 Sb 0.29258 0.75000 0.79527 1.00000
Sb7 Sb 0.20742 0.75000 0.29527 1.00000
Sb8 Sb 0.79258 0.25000 0.70473 1.00000
Sb9 Sb 0.68727 0.04403 0.40760 1.00000
Sb10 Sb 0.31273 0.95597 0.59240 1.00000
Sb11 Sb 0.18727 0.95597 0.09240 1.00000
Sb12 Sb 0.31273 0.54403 0.59240 1.00000
Sb13 Sb 0.81273 0.04403 0.90760 1.00000
Sb14 Sb 0.68727 0.45597 0.40760 1.00000
Sb15 Sb 0.81273 0.45597 0.90760 1.00000
Sb16 Sb 0.18727 0.54403 0.09240 1.00000
