KPuTi2O6
Alexandria ALEXAlex-ID: agm017146410 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_2174_spg5
Pu7O12 K2Ti2O5 K3Ti8O17 Pu2O3
2025-03-12 09:34:14
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017146410).
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 agm017146410
data_agm017146410
_cell_length_a 7.40990
_cell_length_b 7.40990
_cell_length_c 6.15689
_cell_angle_alpha 78.25801
_cell_angle_beta 101.74199
_cell_angle_gamma 93.83126
_cell_volume 323.94034
_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
K1 K 0.68784 0.68784 0.25000 1.00000
K2 K 0.31216 0.31216 0.75000 1.00000
Pu1 Pu 0.09752 0.09752 0.25000 1.00000
Pu2 Pu 0.90248 0.90248 0.75000 1.00000
Ti1 Ti 0.62413 0.20375 0.27874 1.00000
Ti2 Ti 0.20375 0.62413 0.22126 1.00000
Ti3 Ti 0.37587 0.79625 0.72126 1.00000
Ti4 Ti 0.79625 0.37587 0.77874 1.00000
O1 O 0.80909 0.03170 0.36813 1.00000
O2 O 0.03170 0.80909 0.13187 1.00000
O3 O 0.19091 0.96830 0.63187 1.00000
O4 O 0.96830 0.19091 0.86813 1.00000
O5 O 0.39708 0.10705 0.21244 1.00000
O6 O 0.10705 0.39708 0.28756 1.00000
O7 O 0.60292 0.89295 0.78756 1.00000
O8 O 0.89295 0.60292 0.71244 1.00000
O9 O 0.64123 0.33543 0.51161 1.00000
O10 O 0.33543 0.64123 0.98839 1.00000
O11 O 0.35877 0.66457 0.48839 1.00000
O12 O 0.66457 0.35877 0.01161 1.00000
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