ZrPa2Ge3
Alexandria ALEXAlex-ID: agm005755103 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_936_spg15
Zr3(PaGe2)2 ZrPa3Ge5 Pa5Ge4
2023-08-18 07:41:31.264818
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005755103).
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 agm005755103
data_agm005755103
_cell_length_a 7.83994
_cell_length_b 7.83993
_cell_length_c 5.60971
_cell_angle_alpha 103.60025
_cell_angle_beta 103.60068
_cell_angle_gamma 119.45201
_cell_volume 265.57731
_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
Zr1 Zr 0.00673 0.99328 1.00000 1.00000
Zr2 Zr 0.65994 0.34006 0.00000 1.00000
Pa1 Pa 0.83334 0.16666 0.50000 1.00000
Pa2 Pa 0.33334 0.66666 0.00000 1.00000
Pa3 Pa 0.17496 0.82504 0.50000 1.00000
Pa4 Pa 0.49171 0.50829 0.50000 1.00000
Ge1 Ge 0.61122 0.94455 0.78379 1.00000
Ge2 Ge 0.05545 0.38878 0.21621 1.00000
Ge3 Ge 0.90829 0.58467 0.76364 1.00000
Ge4 Ge 0.25134 0.24162 0.76364 1.00000
Ge5 Ge 0.41533 0.09171 0.23635 1.00000
Ge6 Ge 0.75838 0.74866 0.23636 1.00000
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