Ca2Ge5Ru3
Alexandria ALEXAlex-ID: agm029327720 · 空间群: P4/mnc (#128)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_79_spg128
Ca(GeRu)2 Ge3Ru2 CaGe
2024-12-30 23:39:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm029327720).
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 agm029327720
data_agm029327720
_cell_length_a 11.06331
_cell_length_b 11.06331
_cell_length_c 5.87809
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 719.45901
_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
Ca1 Ca 0.42739 0.26945 0.50000 1.00000
Ca2 Ca 0.57261 0.73055 0.50000 1.00000
Ca3 Ca 0.07261 0.76945 0.00000 1.00000
Ca4 Ca 0.92739 0.23055 0.00000 1.00000
Ca5 Ca 0.26945 0.57261 0.50000 1.00000
Ca6 Ca 0.73055 0.42739 0.50000 1.00000
Ca7 Ca 0.76945 0.92739 0.00000 1.00000
Ca8 Ca 0.23055 0.07261 0.00000 1.00000
Ge1 Ge 0.96295 0.31858 0.50000 1.00000
Ge2 Ge 0.03705 0.68142 0.50000 1.00000
Ge3 Ge 0.53705 0.81858 0.00000 1.00000
Ge4 Ge 0.46295 0.18142 0.00000 1.00000
Ge5 Ge 0.31858 0.03705 0.50000 1.00000
Ge6 Ge 0.68142 0.96295 0.50000 1.00000
Ge7 Ge 0.81858 0.46295 0.00000 1.00000
Ge8 Ge 0.18142 0.53705 0.00000 1.00000
Ge9 Ge 0.67091 0.17091 0.25000 1.00000
Ge10 Ge 0.32909 0.82909 0.25000 1.00000
Ge11 Ge 0.82909 0.67091 0.75000 1.00000
Ge12 Ge 0.17091 0.32909 0.75000 1.00000
Ge13 Ge 0.17091 0.32909 0.25000 1.00000
Ge14 Ge 0.82909 0.67091 0.25000 1.00000
Ge15 Ge 0.67091 0.17091 0.75000 1.00000
Ge16 Ge 0.32909 0.82909 0.75000 1.00000
Ge17 Ge 0.00000 0.00000 0.25545 1.00000
Ge18 Ge 0.50000 0.50000 0.75545 1.00000
Ge19 Ge 0.00000 0.00000 0.74455 1.00000
Ge20 Ge 0.50000 0.50000 0.24455 1.00000
Ru1 Ru 0.50000 0.00000 0.25000 1.00000
Ru2 Ru 0.00000 0.50000 0.75000 1.00000
Ru3 Ru 0.00000 0.50000 0.25000 1.00000
Ru4 Ru 0.50000 0.00000 0.75000 1.00000
Ru5 Ru 0.12174 0.14771 0.50000 1.00000
Ru6 Ru 0.87826 0.85229 0.50000 1.00000
Ru7 Ru 0.37826 0.64771 0.00000 1.00000
Ru8 Ru 0.62174 0.35229 0.00000 1.00000
Ru9 Ru 0.14771 0.87826 0.50000 1.00000
Ru10 Ru 0.85229 0.12174 0.50000 1.00000
Ru11 Ru 0.64771 0.62174 0.00000 1.00000
Ru12 Ru 0.35229 0.37826 0.00000 1.00000
