Th3PaNi7
Alexandria ALEXAlex-ID: agm005998988 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C7_177_spg63
Th3Ni5 PaNi2
2023-08-12 10:24:54.172913
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998988).
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 agm005998988
data_agm005998988
_cell_length_a 3.88578
_cell_length_b 10.19907
_cell_length_c 10.45125
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.98176
_cell_volume 406.61190
_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 0.13045 0.26090 0.43615 1.00000
Th2 Th 0.86955 0.73910 0.56385 1.00000
Th3 Th 0.22015 0.44029 0.75000 1.00000
Th4 Th 0.77985 0.55971 0.25000 1.00000
Th5 Th 0.13045 0.26090 0.06385 1.00000
Th6 Th 0.86955 0.73910 0.93615 1.00000
Pa1 Pa 0.96705 0.93410 0.25000 1.00000
Pa2 Pa 0.03295 0.06590 0.75000 1.00000
Ni1 Ni 0.37624 0.75247 0.75000 1.00000
Ni2 Ni 0.62376 0.24753 0.25000 1.00000
Ni3 Ni 0.52293 0.04587 0.39480 1.00000
Ni4 Ni 0.47707 0.95413 0.60520 1.00000
Ni5 Ni 0.47707 0.95413 0.89480 1.00000
Ni6 Ni 0.52293 0.04587 0.10520 1.00000
Ni7 Ni 0.39712 0.79425 0.37280 1.00000
Ni8 Ni 0.60288 0.20575 0.62720 1.00000
Ni9 Ni 0.28069 0.56139 0.45355 1.00000
Ni10 Ni 0.71931 0.43861 0.54645 1.00000
Ni11 Ni 0.71931 0.43861 0.95355 1.00000
Ni12 Ni 0.28069 0.56139 0.04645 1.00000
Ni13 Ni 0.39712 0.79425 0.12720 1.00000
Ni14 Ni 0.60288 0.20575 0.87280 1.00000
