导航

HEAS Data Platform · 材料科学计算数据库

Pa8Tc6Pb

Alexandria ALEX

Alex-ID: agm003701151 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Pa8Tc6Pb
Alex-ID
agm003701151
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
371.60
ų
晶胞参数 a
7.1895
Å
晶胞参数 b
7.1895
Å
晶胞参数 c
7.1895
Å
α 角
89.77
°
β 角
89.77
°
γ 角
89.77
°

组成

元素组成（原子分数）
组成信息
化学式
Pa8Tc6Pb
Pa
8.00 · 53.3%
Tc
6.00 · 40.0%
Pb
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.3082
eV/atom
形成能
0.0641
eV/atom
校正后总能量
-140.9329
eV
原始总能量
-140.9329
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
22.8738
总磁矩
0.0024
μB

其他信息

原型 ID

AB6C8_72_spg148

分解产物

Pa2TcPb PaTc Pa7Pb

计算时间

2022-04-13 15:20:28.569977

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003701151).

文献引用

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

BibTeX 
@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...

样式: Ball & Stick
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm003701151
data_agm003701151
_cell_length_a     7.18945
_cell_length_b     7.18945
_cell_length_c     7.18945
_cell_angle_alpha  89.77009
_cell_angle_beta   89.77009
_cell_angle_gamma  89.77009
_cell_volume       371.60092
_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
  Pa1 Pa 0.75861 0.75861 0.75861 1.00000
  Pa2 Pa 0.24139 0.24139 0.24139 1.00000
  Pa3 Pa 0.61663 0.92531 0.27240 1.00000
  Pa4 Pa 0.92531 0.27240 0.61663 1.00000
  Pa5 Pa 0.27240 0.61663 0.92531 1.00000
  Pa6 Pa 0.38337 0.07469 0.72760 1.00000
  Pa7 Pa 0.07469 0.72760 0.38337 1.00000
  Pa8 Pa 0.72760 0.38337 0.07469 1.00000
  Tc1 Tc 0.60334 0.41325 0.75842 1.00000
  Tc2 Tc 0.41325 0.75842 0.60334 1.00000
  Tc3 Tc 0.75842 0.60334 0.41325 1.00000
  Tc4 Tc 0.39666 0.58675 0.24158 1.00000
  Tc5 Tc 0.58675 0.24158 0.39666 1.00000
  Tc6 Tc 0.24158 0.39666 0.58675 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
获取直接链接