Th5P12Pd19
Alexandria ALEXAlex-ID: agm008609840 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A5B12C19_2_spg12
P3Pd7 Th7P12Pd17 P2Pd
2024-10-15 21:53:09.044648
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm008609840).
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 agm008609840
data_agm008609840
_cell_length_a 15.70700
_cell_length_b 15.70700
_cell_length_c 9.90880
_cell_angle_alpha 75.03252
_cell_angle_beta 75.03252
_cell_angle_gamma 14.89408
_cell_volume 606.65344
_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
Th1 Th 0.00000 0.00000 0.50000 1.00000
Th2 Th 0.92285 0.92285 0.18694 1.00000
Th3 Th 0.07715 0.07715 0.81306 1.00000
Th4 Th 0.67566 0.67566 0.23455 1.00000
Th5 Th 0.32434 0.32434 0.76545 1.00000
P1 P 0.22999 0.22999 0.34690 1.00000
P2 P 0.77001 0.77001 0.65310 1.00000
P3 P 0.35519 0.35519 0.34231 1.00000
P4 P 0.64481 0.64481 0.65769 1.00000
P5 P 0.09895 0.09895 0.37320 1.00000
P6 P 0.90105 0.90105 0.62680 1.00000
P7 P 0.80422 0.80422 0.01689 1.00000
P8 P 0.19578 0.19578 0.98311 1.00000
P9 P 0.48616 0.48616 0.28081 1.00000
P10 P 0.51384 0.51384 0.71919 1.00000
P11 P 0.57498 0.57498 0.04185 1.00000
P12 P 0.42502 0.42502 0.95815 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.28316 0.28316 0.48810 1.00000
Pd3 Pd 0.71684 0.71684 0.51190 1.00000
Pd4 Pd 0.35076 0.35076 0.10777 1.00000
Pd5 Pd 0.64924 0.64924 0.89223 1.00000
Pd6 Pd 0.25759 0.25759 0.09520 1.00000
Pd7 Pd 0.74241 0.74241 0.90480 1.00000
Pd8 Pd 0.15283 0.15283 0.50838 1.00000
Pd9 Pd 0.84717 0.84717 0.49162 1.00000
Pd10 Pd 0.02429 0.02429 0.16366 1.00000
Pd11 Pd 0.97571 0.97571 0.83634 1.00000
Pd12 Pd 0.41667 0.41667 0.45121 1.00000
Pd13 Pd 0.58333 0.58333 0.54879 1.00000
Pd14 Pd 0.56924 0.56924 0.28737 1.00000
Pd15 Pd 0.43076 0.43076 0.71263 1.00000
Pd16 Pd 0.11970 0.11970 0.10348 1.00000
Pd17 Pd 0.88030 0.88030 0.89652 1.00000
Pd18 Pd 0.78741 0.78741 0.26272 1.00000
Pd19 Pd 0.21259 0.21259 0.73728 1.00000
