KTl2Sb
Alexandria ALEXAlex-ID: agm005698166 · 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
ABC2_547_spg62
KTl2Sb
2023-07-12 06:41:37.928625
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698166).
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 agm005698166
data_agm005698166
_cell_length_a 6.84796
_cell_length_b 9.13358
_cell_length_c 18.27811
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1143.22916
_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 0.46188 0.25000 0.14268 1.00000
K2 K 0.96188 0.75000 0.35732 1.00000
K3 K 0.53812 0.75000 0.85732 1.00000
K4 K 0.03812 0.25000 0.64268 1.00000
K5 K 0.75672 0.25000 0.39622 1.00000
K6 K 0.25672 0.75000 0.10378 1.00000
K7 K 0.24328 0.75000 0.60378 1.00000
K8 K 0.74328 0.25000 0.89622 1.00000
Tl1 Tl 0.91678 0.06689 0.22400 1.00000
Tl2 Tl 0.41678 0.93311 0.27600 1.00000
Tl3 Tl 0.08322 0.56689 0.77600 1.00000
Tl4 Tl 0.58322 0.43311 0.72400 1.00000
Tl5 Tl 0.08322 0.93311 0.77600 1.00000
Tl6 Tl 0.58322 0.06689 0.72400 1.00000
Tl7 Tl 0.91678 0.43311 0.22400 1.00000
Tl8 Tl 0.41678 0.56689 0.27600 1.00000
Tl9 Tl 0.73843 0.55031 0.03019 1.00000
Tl10 Tl 0.23843 0.44969 0.46981 1.00000
Tl11 Tl 0.26157 0.05031 0.96981 1.00000
Tl12 Tl 0.76157 0.94969 0.53019 1.00000
Tl13 Tl 0.26157 0.44969 0.96981 1.00000
Tl14 Tl 0.76157 0.55031 0.53019 1.00000
Tl15 Tl 0.73843 0.94969 0.03019 1.00000
Tl16 Tl 0.23843 0.05031 0.46981 1.00000
Sb1 Sb 0.27040 0.25000 0.32984 1.00000
Sb2 Sb 0.77040 0.75000 0.17016 1.00000
Sb3 Sb 0.72960 0.75000 0.67016 1.00000
Sb4 Sb 0.22960 0.25000 0.82984 1.00000
Sb5 Sb 0.97797 0.25000 0.07634 1.00000
Sb6 Sb 0.47797 0.75000 0.42366 1.00000
Sb7 Sb 0.02203 0.75000 0.92366 1.00000
Sb8 Sb 0.52203 0.25000 0.57634 1.00000
