ThU5P6
Alexandria ALEXAlex-ID: agm006128993 · 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
AB5C6_83_spg12
UP ThP
2023-09-03 17:48:17.376731
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006128993).
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 agm006128993
data_agm006128993
_cell_length_a 6.88595
_cell_length_b 6.87326
_cell_length_c 6.88600
_cell_angle_alpha 60.06118
_cell_angle_beta 80.37229
_cell_angle_gamma 70.42071
_cell_volume 266.08784
_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
P1 P 0.74365 0.08576 0.34188 1.00000
P2 P 0.25635 0.57236 0.34188 1.00000
P3 P 0.25310 0.25802 1.00000 1.00000
P4 P 0.74690 0.74198 0.00000 1.00000
P5 P 0.74365 0.42764 0.65812 1.00000
P6 P 0.25635 0.91424 0.65812 1.00000
U1 U 0.50000 0.16372 0.67255 1.00000
U2 U 0.00000 0.33288 0.33424 1.00000
U3 U 0.50000 0.50000 0.00000 1.00000
U4 U 1.00000 0.66712 0.66576 1.00000
U5 U 0.50000 0.83628 0.32745 1.00000
Th1 Th 0.00000 0.00000 0.00000 1.00000
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