Pu2Zr2Ti5
Alexandria ALEXAlex-ID: agm009847351 · 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
A2B2C5_118_spg12
Pu Zr Ti
2024-03-08 16:11:20.154605
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009847351).
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 agm009847351
data_agm009847351
_cell_length_a 3.05742
_cell_length_b 6.76062
_cell_length_c 9.59324
_cell_angle_alpha 107.51541
_cell_angle_beta 71.22155
_cell_angle_gamma 103.08402
_cell_volume 177.18261
_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 0.54378 0.65267 0.78250 1.00000
Pu2 Pu 0.45622 0.34733 0.21750 1.00000
Zr1 Zr 0.66370 0.99422 0.33160 1.00000
Zr2 Zr 0.33630 0.00578 0.66840 1.00000
Ti1 Ti 0.11425 0.35010 0.56221 1.00000
Ti2 Ti 0.88575 0.64990 0.43779 1.00000
Ti3 Ti 0.24161 0.67663 0.09782 1.00000
Ti4 Ti 0.75839 0.32337 0.90218 1.00000
Ti5 Ti 0.00000 0.00000 0.00000 1.00000
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