Th5PaC5
Alexandria ALEXAlex-ID: agm003673773 · 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
AB5C5_0_spg12
Th4PaC4 Th6C5 ThPaC2
2022-04-09 10:25:27.849090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003673773).
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 agm003673773
data_agm003673773
_cell_length_a 5.29650
_cell_length_b 6.45869
_cell_length_c 7.43196
_cell_angle_alpha 106.65712
_cell_angle_beta 90.00000
_cell_angle_gamma 114.20669
_cell_volume 220.13233
_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 0.66840 0.33680 0.32789 1.00000
Th2 Th 0.67009 0.34017 0.83805 1.00000
Th3 Th 0.00000 0.00000 0.50000 1.00000
Th4 Th 0.32991 0.65983 0.16195 1.00000
Th5 Th 0.33160 0.66320 0.67211 1.00000
Pa1 Pa 0.00000 0.00000 0.00000 1.00000
C1 C 0.83420 0.66840 0.15866 1.00000
C2 C 0.84749 0.69498 0.68806 1.00000
C3 C 0.50000 0.00000 0.00000 1.00000
C4 C 0.15251 0.30502 0.31194 1.00000
C5 C 0.16580 0.33160 0.84134 1.00000
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