Pm2ReO5
Alexandria ALEXAlex-ID: agm079062985 · 空间群: P4/n (#85)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_989_spg62
Pm2ReO5
2025-01-09 22:19:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm079062985).
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 agm079062985
data_agm079062985
_cell_length_a 8.73258
_cell_length_b 8.73258
_cell_length_c 5.85946
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 446.83087
_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
Pm1 Pm 0.65077 0.64191 0.75023 1.00000
Pm2 Pm 0.14191 0.84923 0.75023 1.00000
Pm3 Pm 0.34923 0.35809 0.75023 1.00000
Pm4 Pm 0.85809 0.15077 0.75023 1.00000
Pm5 Pm 0.84923 0.85809 0.24977 1.00000
Pm6 Pm 0.35809 0.65077 0.24977 1.00000
Pm7 Pm 0.15077 0.14191 0.24977 1.00000
Pm8 Pm 0.64191 0.34923 0.24977 1.00000
Re1 Re 0.00000 0.50000 0.15129 1.00000
Re2 Re 0.50000 0.00000 0.84871 1.00000
Re3 Re 0.00000 0.50000 0.53915 1.00000
Re4 Re 0.50000 0.00000 0.46085 1.00000
O1 O 0.80065 0.59180 0.09833 1.00000
O2 O 0.09180 0.69935 0.09833 1.00000
O3 O 0.19935 0.40820 0.09833 1.00000
O4 O 0.90820 0.30065 0.09833 1.00000
O5 O 0.69935 0.90820 0.90167 1.00000
O6 O 0.40820 0.80065 0.90167 1.00000
O7 O 0.30065 0.09180 0.90167 1.00000
O8 O 0.59180 0.19935 0.90167 1.00000
O9 O 0.58996 0.80071 0.39961 1.00000
O10 O 0.30071 0.91004 0.39961 1.00000
O11 O 0.41004 0.19929 0.39961 1.00000
O12 O 0.69929 0.08996 0.39961 1.00000
O13 O 0.91004 0.69929 0.60039 1.00000
O14 O 0.19929 0.58996 0.60039 1.00000
O15 O 0.08996 0.30071 0.60039 1.00000
O16 O 0.80071 0.41004 0.60039 1.00000
O17 O 0.50000 0.50000 0.00000 1.00000
O18 O 0.00000 0.00000 0.00000 1.00000
O19 O 0.50000 0.50000 0.50000 1.00000
O20 O 0.00000 0.00000 0.50000 1.00000
