Ca(Pr3Y4)2
Alexandria ALEXAlex-ID: agm006014002 · 空间群: P-3 (#147)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_181_spg147
PrY2 Ca Pr
2023-08-31 01:36:57.356638
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006014002).
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 agm006014002
data_agm006014002
_cell_length_a 6.25906
_cell_length_b 10.03297
_cell_length_c 10.03297
_cell_angle_alpha 120.00006
_cell_angle_beta 90.00012
_cell_angle_gamma 90.00001
_cell_volume 545.63020
_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
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Pr1 Pr 0.55853 0.68916 0.13274 1.00000
Pr2 Pr 0.55853 0.86726 0.55642 1.00000
Pr3 Pr 0.55853 0.44358 0.31084 1.00000
Pr4 Pr 0.44147 0.31084 0.86726 1.00000
Pr5 Pr 0.44147 0.13274 0.44358 1.00000
Pr6 Pr 0.44147 0.55642 0.68916 1.00000
Y1 Y 0.93264 0.97922 0.31710 1.00000
Y2 Y 0.93264 0.68290 0.66212 1.00000
Y3 Y 0.93264 0.33788 0.02078 1.00000
Y4 Y 0.06736 0.02078 0.68290 1.00000
Y5 Y 0.06736 0.31710 0.33788 1.00000
Y6 Y 0.06736 0.66212 0.97922 1.00000
Y7 Y 0.92127 0.33333 0.66667 1.00000
Y8 Y 0.07873 0.66667 0.33333 1.00000
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