Pr7Ti5Ge9
Alexandria ALEXAlex-ID: agm009358319 · 空间群: Fmmm (#69)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B7C9_1_spg69
Pr4Ge3 Ti5Ge3 PrGe
2024-06-28 03:30:24.100444
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009358319).
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 agm009358319
data_agm009358319
_cell_length_a 11.06594
_cell_length_b 10.93576
_cell_length_c 11.04238
_cell_angle_alpha 60.46103
_cell_angle_beta 59.29248
_cell_angle_gamma 60.24649
_cell_volume 944.67682
_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
Pr1 Pr 0.83784 0.16216 0.83784 1.00000
Pr2 Pr 0.16216 0.83784 0.16216 1.00000
Pr3 Pr 0.43794 0.31139 0.94642 1.00000
Pr4 Pr 0.94642 0.30425 0.43794 1.00000
Pr5 Pr 0.69575 0.05358 0.68861 1.00000
Pr6 Pr 0.68861 0.56206 0.69575 1.00000
Pr7 Pr 0.56206 0.68861 0.05358 1.00000
Pr8 Pr 0.05358 0.69575 0.56206 1.00000
Pr9 Pr 0.30425 0.94642 0.31139 1.00000
Pr10 Pr 0.31139 0.43794 0.30425 1.00000
Pr11 Pr 0.67943 0.67943 0.32057 1.00000
Pr12 Pr 0.32057 0.32057 0.67943 1.00000
Pr13 Pr 0.31746 0.68254 0.68254 1.00000
Pr14 Pr 0.68254 0.31746 0.31746 1.00000
Ti1 Ti 0.58642 0.08900 0.22740 1.00000
Ti2 Ti 0.22740 0.09718 0.58642 1.00000
Ti3 Ti 0.90282 0.77260 0.91100 1.00000
Ti4 Ti 0.91100 0.41358 0.90282 1.00000
Ti5 Ti 0.41358 0.91100 0.77260 1.00000
Ti6 Ti 0.77260 0.90282 0.41358 1.00000
Ti7 Ti 0.09718 0.22740 0.08900 1.00000
Ti8 Ti 0.08900 0.58642 0.09718 1.00000
Ti9 Ti 0.11302 0.88698 0.88698 1.00000
Ti10 Ti 0.88698 0.11302 0.11302 1.00000
Ge1 Ge 0.50035 0.11605 0.49965 1.00000
Ge2 Ge 0.49965 0.88395 0.50035 1.00000
Ge3 Ge 0.88395 0.49965 0.11605 1.00000
Ge4 Ge 0.11605 0.50035 0.88395 1.00000
Ge5 Ge 0.60736 0.39264 0.60736 1.00000
Ge6 Ge 0.39264 0.60736 0.39264 1.00000
Ge7 Ge 0.25000 0.25000 0.25000 1.00000
Ge8 Ge 0.75000 0.75000 0.75000 1.00000
Ge9 Ge 0.62122 0.95935 0.04065 1.00000
Ge10 Ge 0.04065 0.37878 0.62122 1.00000
Ge11 Ge 0.04441 0.95559 0.65028 1.00000
Ge12 Ge 0.65028 0.34972 0.04441 1.00000
Ge13 Ge 0.37878 0.04065 0.95935 1.00000
Ge14 Ge 0.95935 0.62122 0.37878 1.00000
Ge15 Ge 0.95559 0.04441 0.34972 1.00000
Ge16 Ge 0.34972 0.65028 0.95559 1.00000
Ge17 Ge 0.87384 0.87384 0.12616 1.00000
Ge18 Ge 0.12616 0.12616 0.87384 1.00000
