Pm2Th5Zr2
Alexandria ALEXAlex-ID: agm010048419 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C5_199_spg12
Pm Th Zr
2024-07-14 17:30:58.681867
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010048419).
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 agm010048419
data_agm010048419
_cell_length_a 5.99045
_cell_length_b 6.11828
_cell_length_c 7.81433
_cell_angle_alpha 75.25430
_cell_angle_beta 83.37020
_cell_angle_gamma 80.78129
_cell_volume 272.55692
_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 0.33974 0.65486 0.31455 1.00000
Pm2 Pm 0.66026 0.34514 0.68545 1.00000
Th1 Th 0.22612 0.10616 0.54409 1.00000
Th2 Th 0.77388 0.89384 0.45591 1.00000
Th3 Th 0.11450 0.56180 0.78300 1.00000
Th4 Th 0.88550 0.43820 0.21700 1.00000
Th5 Th 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.45500 0.20518 0.10728 1.00000
Zr2 Zr 0.54500 0.79482 0.89272 1.00000
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