Ba(Pr2Rh)4
Alexandria ALEXAlex-ID: agm098099337 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1613_spg8
Pr5Rh3 Pr7Rh3 Ba
2025-06-22 12:02:39
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098099337).
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 agm098099337
data_agm098099337
_cell_length_a 4.11176
_cell_length_b 9.55199
_cell_length_c 11.20730
_cell_angle_alpha 71.33517
_cell_angle_beta 79.43256
_cell_angle_gamma 77.57994
_cell_volume 404.12906
_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
Ba1 Ba 0.34289 0.96382 0.96602 1.00000
Pr1 Pr 0.64088 0.11120 0.22201 1.00000
Pr2 Pr 0.46123 0.52461 0.16973 1.00000
Pr3 Pr 0.05637 0.65623 0.84631 1.00000
Pr4 Pr 0.29588 0.39810 0.62549 1.00000
Pr5 Pr 0.75126 0.71755 0.39751 1.00000
Pr6 Pr 0.96872 0.26695 0.41053 1.00000
Pr7 Pr 0.69446 0.32333 0.90192 1.00000
Pr8 Pr 0.52328 0.96036 0.60745 1.00000
Rh1 Rh 0.88594 0.15282 0.69116 1.00000
Rh2 Rh 0.08444 0.37316 0.07296 1.00000
Rh3 Rh 0.66354 0.60356 0.68441 1.00000
Rh4 Rh 0.13111 0.94830 0.40449 1.00000
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