PmPaO7
Alexandria ALEXAlex-ID: agm085774601 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7_105_spg5
PmPaO4 PaO6 PmO8
2025-02-23 10:34:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm085774601).
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 agm085774601
data_agm085774601
_cell_length_a 3.85003
_cell_length_b 5.31833
_cell_length_c 6.71296
_cell_angle_alpha 95.68703
_cell_angle_beta 89.97898
_cell_angle_gamma 107.99688
_cell_volume 130.01774
_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 0.50459 0.97112 0.39926 1.00000
Pa1 Pa 0.09202 0.15477 0.91085 1.00000
O1 O 0.32017 0.64141 0.09747 1.00000
O2 O 0.66013 0.30809 0.85265 1.00000
O3 O 0.04299 0.09095 0.21064 1.00000
O4 O 0.42303 0.82034 0.95542 1.00000
O5 O 0.01602 0.99164 0.61231 1.00000
O6 O 0.34800 0.54085 0.53771 1.00000
O7 O 0.59305 0.48084 0.42368 1.00000
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