Pr4RuS2Br
Alexandria ALEXAlex-ID: agm004854064 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_343_spg10
Pr2Ru2Br Pr3RuBr3 Pr7Ru3 PrS
2022-07-19 13:34:57.402928
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004854064).
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 agm004854064
data_agm004854064
_cell_length_a 4.04656
_cell_length_b 7.31503
_cell_length_c 7.46003
_cell_angle_alpha 72.89853
_cell_angle_beta 89.99976
_cell_angle_gamma 89.99973
_cell_volume 211.05843
_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
Pr1 Pr 0.00000 0.76302 0.71508 1.00000
Pr2 Pr 1.00000 0.23699 0.28492 1.00000
Pr3 Pr 0.50000 0.75079 0.26795 1.00000
Pr4 Pr 0.50000 0.24921 0.73205 1.00000
Ru1 Ru 0.00000 0.49999 0.50000 1.00000
S1 S 0.00000 0.00000 1.00000 1.00000
S2 S 0.50000 0.00000 0.50000 1.00000
Br1 Br 0.50000 0.50000 1.00000 1.00000
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