PuTi3Nb4
Alexandria ALEXAlex-ID: agm048636618 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_2194_spg11
TiNb7 Pu Ti
2024-10-15 14:44:54.461031
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048636618).
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 agm048636618
data_agm048636618
_cell_length_a 9.37227
_cell_length_b 5.73814
_cell_length_c 5.72892
_cell_angle_alpha 69.84118
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 289.22375
_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
Pu1 Pu 0.98746 0.25282 0.74012 1.00000
Pu2 Pu 0.48746 0.74718 0.25988 1.00000
Ti1 Ti 0.98747 0.73721 0.26705 1.00000
Ti2 Ti 0.73751 0.00002 0.00023 1.00000
Ti3 Ti 0.73746 0.00010 0.50018 1.00000
Ti4 Ti 0.48747 0.26279 0.73295 1.00000
Ti5 Ti 0.23746 0.99990 0.49982 1.00000
Ti6 Ti 0.23751 0.99998 0.99977 1.00000
Nb1 Nb 0.98747 0.77610 0.76025 1.00000
Nb2 Nb 0.98746 0.24263 0.21996 1.00000
Nb3 Nb 0.73747 0.50003 0.00012 1.00000
Nb4 Nb 0.73744 0.50011 0.50008 1.00000
Nb5 Nb 0.48746 0.75737 0.78004 1.00000
Nb6 Nb 0.48747 0.22390 0.23975 1.00000
Nb7 Nb 0.23744 0.49989 0.49992 1.00000
Nb8 Nb 0.23747 0.49997 0.99988 1.00000
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