Pr5Tl3H2
Alexandria ALEXAlex-ID: agm073029280 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_882_spg140
Pr2TlH2 Pr5Tl3 PrTl
2024-10-28 22:00:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073029280).
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 agm073029280
data_agm073029280
_cell_length_a 9.56173
_cell_length_b 9.56173
_cell_length_c 9.56173
_cell_angle_alpha 96.64859
_cell_angle_beta 96.64859
_cell_angle_gamma 140.21410
_cell_volume 526.03684
_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 0.58083 0.71841 0.29924 1.00000
Pr2 Pr 0.41917 0.28159 0.70076 1.00000
Pr3 Pr 0.28159 0.58083 0.86242 1.00000
Pr4 Pr 0.71841 0.41917 0.13758 1.00000
Pr5 Pr 0.08083 0.78159 0.86242 1.00000
Pr6 Pr 0.91917 0.21841 0.13758 1.00000
Pr7 Pr 0.78159 0.91917 0.70076 1.00000
Pr8 Pr 0.21841 0.08083 0.29924 1.00000
Pr9 Pr 0.25000 0.75000 0.50000 1.00000
Pr10 Pr 0.75000 0.25000 0.50000 1.00000
Tl1 Tl 0.16428 0.33572 0.50000 1.00000
Tl2 Tl 0.83572 0.66428 0.50000 1.00000
Tl3 Tl 0.66428 0.16428 0.82856 1.00000
Tl4 Tl 0.33572 0.83572 0.17144 1.00000
Tl5 Tl 0.25000 0.25000 0.00000 1.00000
Tl6 Tl 0.75000 0.75000 0.00000 1.00000
H1 H 0.59824 0.90176 0.50000 1.00000
H2 H 0.40176 0.09824 0.50000 1.00000
H3 H 0.09824 0.59824 0.69648 1.00000
H4 H 0.90176 0.40176 0.30352 1.00000
获取直接链接