PuTiF7
Alexandria ALEXAlex-ID: agm024275861 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_8_spg4
PuTiF7
2024-10-03 22:34:28.835773
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024275861).
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 agm024275861
data_agm024275861
_cell_length_a 5.68778
_cell_length_b 6.09200
_cell_length_c 8.27132
_cell_angle_alpha 78.15449
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 280.49762
_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 0.69930 0.33461 0.68785 1.00000
Pu2 Pu 0.19930 0.66539 0.31215 1.00000
Ti1 Ti 0.71042 0.19461 0.21981 1.00000
Ti2 Ti 0.21042 0.80539 0.78019 1.00000
F1 F 0.87221 0.57113 0.47465 1.00000
F2 F 0.37221 0.42887 0.52535 1.00000
F3 F 0.43887 0.03718 0.77423 1.00000
F4 F 0.93887 0.96282 0.22577 1.00000
F5 F 0.97151 0.03080 0.75932 1.00000
F6 F 0.47151 0.96920 0.24068 1.00000
F7 F 0.98944 0.57049 0.78930 1.00000
F8 F 0.48944 0.42951 0.21070 1.00000
F9 F 0.70430 0.23645 0.98749 1.00000
F10 F 0.20430 0.76355 0.01251 1.00000
F11 F 0.72434 0.14760 0.45485 1.00000
F12 F 0.22434 0.85240 0.54515 1.00000
F13 F 0.46600 0.59929 0.79229 1.00000
F14 F 0.96600 0.40071 0.20771 1.00000
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