Th2MgPa2Ru5
Alexandria ALEXAlex-ID: agm005135035 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_49_spg127
ThPaRu2 ThRu MgPaRu2
2022-07-15 00:51:01.726683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005135035).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005135035
data_agm005135035
_cell_length_a 3.50565
_cell_length_b 11.04152
_cell_length_c 11.04152
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 427.39207
_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 0.66880 0.16880 1.00000
Th2 Th 0.00000 0.33120 0.83120 1.00000
Th3 Th 0.00000 0.16880 0.33120 1.00000
Th4 Th 0.00000 0.83120 0.66880 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.00000 0.14232 0.64232 1.00000
Pa2 Pa 0.00000 0.85768 0.35768 1.00000
Pa3 Pa 0.00000 0.64232 0.85768 1.00000
Pa4 Pa 0.00000 0.35768 0.14232 1.00000
Ru1 Ru 0.50000 0.22591 0.02841 1.00000
Ru2 Ru 0.50000 0.77409 0.97159 1.00000
Ru3 Ru 0.50000 0.02841 0.77409 1.00000
Ru4 Ru 0.50000 0.72591 0.47159 1.00000
Ru5 Ru 0.50000 0.97159 0.22591 1.00000
Ru6 Ru 0.50000 0.27409 0.52841 1.00000
Ru7 Ru 0.50000 0.52841 0.72591 1.00000
Ru8 Ru 0.50000 0.47159 0.27409 1.00000
Ru9 Ru 0.50000 0.50000 0.00000 1.00000
Ru10 Ru 0.50000 0.00000 0.50000 1.00000
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