Y(Pa3Mn4)2
Alexandria ALEXAlex-ID: agm072862373 · 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
AB6C8_583_spg12
PaMn2 Y PaMn
2024-10-07 02:55:58.531740
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072862373).
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 agm072862373
data_agm072862373
_cell_length_a 5.46540
_cell_length_b 5.87432
_cell_length_c 9.04544
_cell_angle_alpha 73.22080
_cell_angle_beta 79.54489
_cell_angle_gamma 77.39810
_cell_volume 269.15532
_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
Y1 Y 0.00000 0.00000 0.50000 1.00000
Pa1 Pa 0.27515 0.37372 0.94280 1.00000
Pa2 Pa 0.16900 0.57981 0.29605 1.00000
Pa3 Pa 0.57919 0.02745 0.23999 1.00000
Pa4 Pa 0.72485 0.62628 0.05720 1.00000
Pa5 Pa 0.83100 0.42019 0.70395 1.00000
Pa6 Pa 0.42081 0.97255 0.76001 1.00000
Mn1 Mn 0.05928 0.17856 0.16819 1.00000
Mn2 Mn 0.94072 0.82144 0.83181 1.00000
Mn3 Mn 0.70053 0.46565 0.32684 1.00000
Mn4 Mn 0.43752 0.23982 0.51443 1.00000
Mn5 Mn 0.19911 0.84291 0.04696 1.00000
Mn6 Mn 0.29947 0.53435 0.67316 1.00000
Mn7 Mn 0.56248 0.76018 0.48557 1.00000
Mn8 Mn 0.80089 0.15709 0.95304 1.00000
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