Ca2Pr5Sm6
Alexandria ALEXAlex-ID: agm005659506 · 空间群: Pbam (#55)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_77_spg55
PrSm4 Ca Pr
2023-06-24 09:13:14.179160
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005659506).
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 agm005659506
data_agm005659506
_cell_length_a 5.38555
_cell_length_b 12.97969
_cell_length_c 13.45007
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 940.19699
_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 0.00000 0.40472 0.19323 1.00000
Ca2 Ca 0.00000 0.59528 0.80677 1.00000
Ca3 Ca 0.00000 0.90472 0.30677 1.00000
Ca4 Ca 0.00000 0.09528 0.69323 1.00000
Pr1 Pr 0.50000 0.39635 0.39450 1.00000
Pr2 Pr 0.50000 0.60365 0.60550 1.00000
Pr3 Pr 0.50000 0.89635 0.10550 1.00000
Pr4 Pr 0.50000 0.10365 0.89450 1.00000
Pr5 Pr 0.50000 0.60329 0.22538 1.00000
Pr6 Pr 0.50000 0.39671 0.77462 1.00000
Pr7 Pr 0.50000 0.10329 0.27462 1.00000
Pr8 Pr 0.50000 0.89671 0.72538 1.00000
Pr9 Pr 0.50000 0.50000 0.00000 1.00000
Pr10 Pr 0.50000 0.00000 0.50000 1.00000
Sm1 Sm 0.00000 0.19943 0.41465 1.00000
Sm2 Sm 0.00000 0.80057 0.58535 1.00000
Sm3 Sm 0.00000 0.69943 0.08535 1.00000
Sm4 Sm 0.00000 0.30057 0.91465 1.00000
Sm5 Sm 0.50000 0.26953 0.08749 1.00000
Sm6 Sm 0.50000 0.73047 0.91251 1.00000
Sm7 Sm 0.50000 0.76953 0.41251 1.00000
Sm8 Sm 0.50000 0.23047 0.58749 1.00000
Sm9 Sm 0.00000 0.60034 0.40696 1.00000
Sm10 Sm 0.00000 0.39966 0.59304 1.00000
Sm11 Sm 0.00000 0.10034 0.09304 1.00000
Sm12 Sm 0.00000 0.89966 0.90696 1.00000
