Pa2TaGe2Ru5
Alexandria ALEXAlex-ID: agm005129657 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_48_spg127
Pa4Ge6Ru7 Pa2GeRu5 Ta3Ru5 PaRu
2022-07-14 20:24:06.788911
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005129657).
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
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# CIF generated by HEAS from Alexandria entry agm005129657
data_agm005129657
_cell_length_a 3.58489
_cell_length_b 9.84201
_cell_length_c 9.84201
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 347.25064
_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
Pa1 Pa 0.00000 0.67468 0.17468 1.00000
Pa2 Pa 0.00000 0.32532 0.82532 1.00000
Pa3 Pa 0.00000 0.17468 0.32532 1.00000
Pa4 Pa 0.00000 0.82532 0.67468 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
Ta2 Ta 0.00000 0.50000 0.50000 1.00000
Ge1 Ge 0.00000 0.12307 0.62307 1.00000
Ge2 Ge 0.00000 0.87693 0.37693 1.00000
Ge3 Ge 0.00000 0.62307 0.87693 1.00000
Ge4 Ge 0.00000 0.37693 0.12307 1.00000
Ru1 Ru 0.50000 0.20619 0.07331 1.00000
Ru2 Ru 0.50000 0.79381 0.92669 1.00000
Ru3 Ru 0.50000 0.07331 0.79381 1.00000
Ru4 Ru 0.50000 0.70619 0.42669 1.00000
Ru5 Ru 0.50000 0.92669 0.20619 1.00000
Ru6 Ru 0.50000 0.29381 0.57331 1.00000
Ru7 Ru 0.50000 0.57331 0.70619 1.00000
Ru8 Ru 0.50000 0.42669 0.29381 1.00000
Ru9 Ru 0.50000 0.50000 0.00000 1.00000
Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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