Pr7BeCl12
Alexandria ALEXAlex-ID: agm005779372 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_30_spg148
Pr2Cl3 PrBe13 PrCl3
2023-07-15 11:23:00.960058
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779372).
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 agm005779372
data_agm005779372
_cell_length_a 9.84389
_cell_length_b 9.19015
_cell_length_c 9.19015
_cell_angle_alpha 107.98561
_cell_angle_beta 110.91884
_cell_angle_gamma 110.91884
_cell_volume 628.22761
_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
Pr1 Pr 0.12101 0.78958 0.08581 1.00000
Pr2 Pr 0.96480 0.08581 0.29623 1.00000
Pr3 Pr 0.66857 0.70377 0.78958 1.00000
Pr4 Pr 0.50000 0.00000 0.00000 1.00000
Pr5 Pr 0.33143 0.29623 0.21042 1.00000
Pr6 Pr 0.03520 0.91419 0.70377 1.00000
Pr7 Pr 0.87899 0.21042 0.91419 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Cl1 Cl 0.21685 0.52465 0.13758 1.00000
Cl2 Cl 0.92074 0.13758 0.61293 1.00000
Cl3 Cl 0.61308 0.77772 0.08916 1.00000
Cl4 Cl 0.47609 0.08916 0.31144 1.00000
Cl5 Cl 0.30780 0.38707 0.52465 1.00000
Cl6 Cl 0.16464 0.68856 0.77772 1.00000
Cl7 Cl 0.83536 0.31144 0.22228 1.00000
Cl8 Cl 0.69220 0.61293 0.47535 1.00000
Cl9 Cl 0.52391 0.91084 0.68856 1.00000
Cl10 Cl 0.38692 0.22228 0.91084 1.00000
Cl11 Cl 0.07926 0.86242 0.38707 1.00000
Cl12 Cl 0.78315 0.47535 0.86242 1.00000
