Th3GeSb2
Alexandria ALEXAlex-ID: agm005641495 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_36_spg70
Th3GeSb2
2023-08-18 06:54:37.653200
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641495).
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 agm005641495
data_agm005641495
_cell_length_a 7.70521
_cell_length_b 7.70521
_cell_length_c 13.99359
_cell_angle_alpha 100.62726
_cell_angle_beta 100.62726
_cell_angle_gamma 109.27761
_cell_volume 743.33734
_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
Th1 Th 0.16448 0.68125 0.82693 1.00000
Th2 Th 0.66245 0.14569 0.82693 1.00000
Th3 Th 0.08552 0.06875 0.67307 1.00000
Th4 Th 0.58755 0.60431 0.67307 1.00000
Th5 Th 0.01890 0.51890 0.50000 1.00000
Th6 Th 0.48110 0.98110 0.50000 1.00000
Th7 Th 0.39569 0.41245 0.32693 1.00000
Th8 Th 0.93125 0.91448 0.32693 1.00000
Th9 Th 0.85431 0.33755 0.17307 1.00000
Th10 Th 0.31875 0.83552 0.17307 1.00000
Th11 Th 0.23110 0.23110 0.00000 1.00000
Th12 Th 0.76890 0.76890 1.00000 1.00000
Ge1 Ge 0.91642 0.91642 0.83285 1.00000
Ge2 Ge 0.33358 0.83358 0.66715 1.00000
Ge3 Ge 0.16642 0.66642 0.33285 1.00000
Ge4 Ge 0.08358 0.08358 0.16715 1.00000
Sb1 Sb 0.99737 0.49737 0.99473 1.00000
Sb2 Sb 0.41899 0.41899 0.83798 1.00000
Sb3 Sb 0.83101 0.33101 0.66202 1.00000
Sb4 Sb 0.25263 0.25263 0.50527 1.00000
Sb5 Sb 0.74737 0.74737 0.49473 1.00000
Sb6 Sb 0.66899 0.16899 0.33798 1.00000
Sb7 Sb 0.58101 0.58101 0.16202 1.00000
Sb8 Sb 0.50263 0.00263 0.00527 1.00000
