Th(ReP3)4
Alexandria ALEXAlex-ID: agm006013169 · 空间群: Im-3 (#204)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C12_67_spg204
Re2P5 Th3P4 ReP4
2023-08-07 16:48:23.678202
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006013169).
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 agm006013169
data_agm006013169
_cell_length_a 7.12635
_cell_length_b 7.12635
_cell_length_c 7.12635
_cell_angle_alpha 109.47121
_cell_angle_beta 109.47124
_cell_angle_gamma 109.47123
_cell_volume 278.59948
_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 0.00000 0.00000 1.00000
Re1 Re 0.00000 0.50000 0.00000 1.00000
Re2 Re 0.50000 0.00000 0.00000 1.00000
Re3 Re 0.50000 0.50000 0.50000 1.00000
Re4 Re 0.00000 0.00000 0.50000 1.00000
P1 P 0.85853 0.35500 0.21353 1.00000
P2 P 0.35500 0.49647 0.14147 1.00000
P3 P 0.78647 0.14147 0.64500 1.00000
P4 P 0.35500 0.21353 0.85853 1.00000
P5 P 0.21353 0.85853 0.35500 1.00000
P6 P 0.64500 0.50353 0.85853 1.00000
P7 P 0.49647 0.14147 0.35500 1.00000
P8 P 0.50353 0.85853 0.64500 1.00000
P9 P 0.64500 0.78647 0.14147 1.00000
P10 P 0.85853 0.64500 0.50353 1.00000
P11 P 0.14147 0.35500 0.49647 1.00000
P12 P 0.14147 0.64500 0.78647 1.00000
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