Th5Al11Pd6

Alexandria ALEX

Alex-ID: agm008609331 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Th5Al11Pd6

Alex-ID

agm008609331

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

442.33

Å³

晶胞参数 a

10.1299

晶胞参数 b

10.1299

晶胞参数 c

4.3119

α 角

90.00

β 角

90.00

γ 角

91.38

组成

元素组成（原子分数）

组成信息

化学式

Th5Al11Pd6

5.00 · 22.7%

11.00 · 50.0%

6.00 · 27.3%

能量与稳定性

凸包上方能量

0.0837

eV/atom

形成能

-0.6868

eV/atom

校正后总能量

-124.5802

原始总能量

-124.5802

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.8785

总磁矩

0.0000

μB

其他信息

原型 ID

A5B6C11_2_spg65

分解产物

Th3Al7Pd2 ThAl3Pd2 ThAlPd

计算时间

2024-04-21 06:13:39.817139

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: agm008609331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008609331
data_agm008609331
_cell_length_a     10.12986
_cell_length_b     10.12986
_cell_length_c     4.31189
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  91.38242
_cell_volume       442.33118
_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 0.01827 0.68645 0.00000 1.00000
  Th2 Th 0.31355 0.98173 0.00000 1.00000
  Th3 Th 0.68645 0.01827 0.00000 1.00000
  Th4 Th 0.98173 0.31355 0.00000 1.00000
  Th5 Th 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.29965 0.29965 0.00000 1.00000
  Al2 Al 0.70035 0.70035 0.00000 1.00000
  Al3 Al 0.72157 0.27843 0.50000 1.00000
  Al4 Al 0.83897 0.54432 0.50000 1.00000
  Al5 Al 0.16811 0.16811 0.50000 1.00000
  Al6 Al 0.83189 0.83189 0.50000 1.00000
  Al7 Al 0.16103 0.45568 0.50000 1.00000
  Al8 Al 0.27843 0.72157 0.50000 1.00000
  Al9 Al 0.54432 0.83897 0.50000 1.00000
  Al10 Al 0.00000 0.00000 0.00000 1.00000
  Al11 Al 0.45568 0.16103 0.50000 1.00000
  Pd1 Pd 0.90113 0.09887 0.50000 1.00000
  Pd2 Pd 0.54447 0.26298 0.00000 1.00000
  Pd3 Pd 0.45553 0.73702 0.00000 1.00000
  Pd4 Pd 0.09887 0.90113 0.50000 1.00000
  Pd5 Pd 0.73702 0.45553 0.00000 1.00000
  Pd6 Pd 0.26298 0.54447 0.00000 1.00000

获取直接链接