Pr6Ru2Br3O
Alexandria ALEXAlex-ID: agm004623596 · 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
AB2C3D6_221_spg12
Pr2Ru2Br Pr3RuBr3 Pr7Ru3 PrBrO
2022-06-28 14:35:03.491986
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004623596).
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 agm004623596
data_agm004623596
_cell_length_a 6.94619
_cell_length_b 6.94619
_cell_length_c 8.18339
_cell_angle_alpha 98.12341
_cell_angle_beta 98.12341
_cell_angle_gamma 119.93872
_cell_volume 328.23464
_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 0.93617 0.61660 0.80979 1.00000
Pr2 Pr 0.74574 0.74574 0.19110 1.00000
Pr3 Pr 0.06383 0.38340 0.19021 1.00000
Pr4 Pr 0.61660 0.93617 0.80979 1.00000
Pr5 Pr 0.25426 0.25426 0.80890 1.00000
Pr6 Pr 0.38340 0.06383 0.19021 1.00000
Ru1 Ru 0.33407 0.66593 0.00000 1.00000
Ru2 Ru 0.66593 0.33407 0.00000 1.00000
Br1 Br 0.17098 0.82902 0.50000 1.00000
Br2 Br 0.82902 0.17098 0.50000 1.00000
Br3 Br 0.50000 0.50000 0.50000 1.00000
O1 O 0.00000 0.00000 0.00000 1.00000
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