BaPm2ReO8
Alexandria ALEXAlex-ID: agm004905366 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_384_spg10
Ba5Re3O16 PmO2 Ba(ReO4)2 Pm2O3
2023-01-01 22:25:18.922614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004905366).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm004905366
data_agm004905366
_cell_length_a 5.27173
_cell_length_b 4.57805
_cell_length_c 7.22879
_cell_angle_alpha 72.63479
_cell_angle_beta 90.73658
_cell_angle_gamma 92.37421
_cell_volume 166.36694
_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 0.00000 0.00000 0.50000 1.00000
Pm1 Pm 0.49605 0.39216 0.78513 1.00000
Pm2 Pm 0.50395 0.60784 0.21487 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
O1 O 0.99861 0.66506 0.23584 1.00000
O2 O 0.76345 0.78342 0.88937 1.00000
O3 O 0.72233 0.15835 0.10213 1.00000
O4 O 0.00139 0.33494 0.76416 1.00000
O5 O 0.23655 0.21658 0.11063 1.00000
O6 O 0.27767 0.84165 0.89787 1.00000
O7 O 0.49677 0.75753 0.49233 1.00000
O8 O 0.50323 0.24247 0.50767 1.00000
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