Pa3Ti5Ni
Alexandria ALEXAlex-ID: agm072425606 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C5_1091_spg1
Ti2Ni Pa Ti
2024-09-25 01:02:33.055421
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072425606).
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 agm072425606
data_agm072425606
_cell_length_a 5.08924
_cell_length_b 5.94470
_cell_length_c 6.04911
_cell_angle_alpha 104.29094
_cell_angle_beta 97.77044
_cell_angle_gamma 90.46922
_cell_volume 175.55358
_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 0.93069 0.26106 0.06441 1.00000
Pa2 Pa 0.93626 0.76043 0.01754 1.00000
Pa3 Pa 0.89024 0.22300 0.59162 1.00000
Ti1 Ti 0.06601 0.67959 0.47931 1.00000
Ti2 Ti 0.48948 0.50548 0.23971 1.00000
Ti3 Ti 0.38300 0.04002 0.86422 1.00000
Ti4 Ti 0.42083 0.47952 0.74913 1.00000
Ti5 Ti 0.38400 0.05444 0.34940 1.00000
Ni1 Ni 0.64123 0.78570 0.59766 1.00000
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