PmTh5P6
Alexandria ALEXAlex-ID: agm035835643 · 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_53_spg71
PmTh3P4 ThP
2024-11-01 01:06:22.285714
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm035835643).
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 agm035835643
data_agm035835643
_cell_length_a 9.25825
_cell_length_b 9.25825
_cell_length_c 8.28005
_cell_angle_alpha 77.09502
_cell_angle_beta 77.09502
_cell_angle_gamma 25.85169
_cell_volume 301.23704
_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
Pm1 Pm 0.50000 0.50000 0.00000 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.16596 0.16596 0.16661 1.00000
Th3 Th 0.83404 0.83404 0.83339 1.00000
Th4 Th 0.16623 0.16623 0.66741 1.00000
Th5 Th 0.83377 0.83377 0.33259 1.00000
P1 P 0.66681 0.66681 0.91686 1.00000
P2 P 0.33348 0.33348 0.58338 1.00000
P3 P 0.33319 0.33319 0.08314 1.00000
P4 P 0.99993 0.99993 0.25078 1.00000
P5 P 0.00007 0.00007 0.74922 1.00000
P6 P 0.66652 0.66652 0.41662 1.00000
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