Pu2U2Ti3
Alexandria ALEXAlex-ID: agm009965461 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_237_spg12
U2Ti Pu Ti
2024-03-21 19:43:06.827869
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009965461).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009965461
data_agm009965461
_cell_length_a 4.71689
_cell_length_b 4.71423
_cell_length_c 7.41685
_cell_angle_alpha 89.97945
_cell_angle_beta 71.53762
_cell_angle_gamma 119.96558
_cell_volume 132.97891
_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 0.67601 0.08795 0.23704 1.00000
Pu2 Pu 0.32399 0.91205 0.76296 1.00000
U1 U 0.94217 0.22109 0.83662 1.00000
U2 U 0.05783 0.77891 0.16338 1.00000
Ti1 Ti 0.50000 0.50000 0.00000 1.00000
Ti2 Ti 0.22506 0.36257 0.41304 1.00000
Ti3 Ti 0.77494 0.63743 0.58696 1.00000
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