PaTe(O2F)2
Alexandria ALEXAlex-ID: agm004785508 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_728_spg59
Te2O5 Pa3O7F PaF5
2022-07-18 19:32:45.158967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004785508).
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 agm004785508
data_agm004785508
_cell_length_a 7.39978
_cell_length_b 6.18770
_cell_length_c 7.05324
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 322.95104
_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
Pa1 Pa 0.12501 0.25628 0.50000 1.00000
Pa2 Pa 0.62501 0.74372 0.00000 1.00000
Te1 Te 0.62500 0.04923 0.50000 1.00000
Te2 Te 0.12500 0.95077 0.00000 1.00000
O1 O 0.32510 0.76659 0.00000 1.00000
O2 O 0.82510 0.23341 0.50000 1.00000
O3 O 0.42488 0.23341 0.50000 1.00000
O4 O 0.92488 0.76659 0.00000 1.00000
O5 O 0.62499 0.98339 0.77632 1.00000
O6 O 0.12499 0.01661 0.27632 1.00000
O7 O 0.12499 0.01661 0.72368 1.00000
O8 O 0.62499 0.98339 0.22368 1.00000
F1 F 0.12499 0.49485 0.29324 1.00000
F2 F 0.12499 0.49485 0.70676 1.00000
F3 F 0.62499 0.50515 0.79324 1.00000
F4 F 0.62499 0.50515 0.20676 1.00000
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