ThP2O7
Alexandria ALEXAlex-ID: agm005289394 · 空间群: Pa-3 (#205)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_7_spg205
ThP2O7
2022-12-13 09:08:38.394041
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289394).
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 agm005289394
data_agm005289394
_cell_length_a 9.02518
_cell_length_b 9.02518
_cell_length_c 9.02518
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 735.13601
_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
Th1 Th 0.00000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.50000 0.00000 1.00000
Th3 Th 0.50000 0.00000 0.50000 1.00000
Th4 Th 0.00000 0.00000 0.00000 1.00000
P1 P 0.39854 0.10146 0.89854 1.00000
P2 P 0.10146 0.89854 0.39854 1.00000
P3 P 0.89854 0.39854 0.10146 1.00000
P4 P 0.60146 0.60146 0.60146 1.00000
P5 P 0.60146 0.89854 0.10146 1.00000
P6 P 0.89854 0.10146 0.60146 1.00000
P7 P 0.10146 0.60146 0.89854 1.00000
P8 P 0.39854 0.39854 0.39854 1.00000
O1 O 0.76167 0.57061 0.55620 1.00000
O2 O 0.26167 0.92939 0.44380 1.00000
O3 O 0.23833 0.07061 0.94380 1.00000
O4 O 0.92939 0.44380 0.26167 1.00000
O5 O 0.94380 0.23833 0.07061 1.00000
O6 O 0.44380 0.26167 0.92939 1.00000
O7 O 0.57061 0.55620 0.76167 1.00000
O8 O 0.55620 0.76167 0.57061 1.00000
O9 O 0.07061 0.94380 0.23833 1.00000
O10 O 0.42939 0.05620 0.73833 1.00000
O11 O 0.05620 0.73833 0.42939 1.00000
O12 O 0.73833 0.42939 0.05620 1.00000
O13 O 0.50000 0.50000 0.50000 1.00000
O14 O 0.00000 0.50000 0.00000 1.00000
O15 O 0.00000 0.00000 0.50000 1.00000
O16 O 0.50000 0.00000 0.00000 1.00000
O17 O 0.26167 0.57061 0.94380 1.00000
O18 O 0.94380 0.26167 0.57061 1.00000
O19 O 0.57061 0.94380 0.26167 1.00000
O20 O 0.92939 0.05620 0.76167 1.00000
O21 O 0.44380 0.23833 0.42939 1.00000
O22 O 0.42939 0.44380 0.23833 1.00000
O23 O 0.55620 0.73833 0.07061 1.00000
O24 O 0.05620 0.76167 0.92939 1.00000
O25 O 0.07061 0.55620 0.73833 1.00000
O26 O 0.76167 0.92939 0.05620 1.00000
O27 O 0.73833 0.07061 0.55620 1.00000
O28 O 0.23833 0.42939 0.44380 1.00000
