Th3GeP2
Alexandria ALEXAlex-ID: agm012396790 · 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
AB2C3_35_spg14
Th6Ge5P Th4GeP3
2025-03-07 05:55:23
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012396790).
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 agm012396790
data_agm012396790
_cell_length_a 5.93279
_cell_length_b 8.41216
_cell_length_c 12.58003
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 627.83897
_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 0.25000 0.62996 0.58532 1.00000
Th2 Th 0.25000 0.12996 0.91468 1.00000
Th3 Th 0.25000 0.62006 0.91361 1.00000
Th4 Th 0.25000 0.12006 0.58639 1.00000
Th5 Th 0.25000 0.62497 0.25126 1.00000
Th6 Th 0.25000 0.12497 0.24874 1.00000
Th7 Th 0.75000 0.87503 0.75126 1.00000
Th8 Th 0.75000 0.37503 0.74874 1.00000
Th9 Th 0.75000 0.87994 0.41361 1.00000
Th10 Th 0.75000 0.37994 0.08639 1.00000
Th11 Th 0.75000 0.87004 0.08532 1.00000
Th12 Th 0.75000 0.37004 0.41468 1.00000
Ge1 Ge 0.25000 0.87352 0.08168 1.00000
Ge2 Ge 0.25000 0.37352 0.41832 1.00000
Ge3 Ge 0.75000 0.62648 0.58168 1.00000
Ge4 Ge 0.75000 0.12648 0.91832 1.00000
P1 P 0.25000 0.87491 0.75219 1.00000
P2 P 0.25000 0.37491 0.74781 1.00000
P3 P 0.25000 0.87663 0.41643 1.00000
P4 P 0.25000 0.37663 0.08357 1.00000
P5 P 0.75000 0.62337 0.91643 1.00000
P6 P 0.75000 0.12337 0.58357 1.00000
P7 P 0.75000 0.62509 0.25219 1.00000
P8 P 0.75000 0.12509 0.24781 1.00000
