Ce7Pd3

Alexandria ALEX

Alex-ID: agm005535720 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式

Ce7Pd3

Alex-ID

agm005535720

元素数

位点数

空间群

P6_3mc (#186)

晶系

hexagonal

体积

520.72

Å³

晶胞参数 a

6.2098

晶胞参数 b

9.8400

晶胞参数 c

9.8400

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce7Pd3

14.00 · 70.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.0976

eV/atom

形成能

-0.3497

eV/atom

校正后总能量

-121.2261

原始总能量

-121.2261

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

64.2271

总磁矩

7.5427

μB

其他信息

原型 ID

A3B7_3_spg186

分解产物

CePd Ce

计算时间

2023-05-28 04:49:23.937052

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: agm005535720).

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 agm005535720
data_agm005535720
_cell_length_a     6.20979
_cell_length_b     9.84003
_cell_length_c     9.84004
_cell_angle_alpha  119.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       520.71612
_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
  Ce1 Ce 0.07738 0.66667 0.33333 1.00000
  Ce2 Ce 0.57738 0.33333 0.66667 1.00000
  Ce3 Ce 0.91342 0.86902 0.73805 1.00000
  Ce4 Ce 0.91342 0.86903 0.13097 1.00000
  Ce5 Ce 0.91342 0.26195 0.13097 1.00000
  Ce6 Ce 0.41342 0.13098 0.26195 1.00000
  Ce7 Ce 0.41342 0.13097 0.86903 1.00000
  Ce8 Ce 0.41342 0.73805 0.86903 1.00000
  Ce9 Ce 0.15815 0.46076 0.92152 1.00000
  Ce10 Ce 0.15815 0.46076 0.53924 1.00000
  Ce11 Ce 0.15815 0.07848 0.53924 1.00000
  Ce12 Ce 0.65815 0.53924 0.07848 1.00000
  Ce13 Ce 0.65815 0.53924 0.46076 1.00000
  Ce14 Ce 0.65815 0.92152 0.46076 1.00000
  Pd1 Pd 0.87197 0.19060 0.38121 1.00000
  Pd2 Pd 0.87197 0.19060 0.80940 1.00000
  Pd3 Pd 0.87197 0.61879 0.80940 1.00000
  Pd4 Pd 0.37197 0.80940 0.61879 1.00000
  Pd5 Pd 0.37197 0.80940 0.19060 1.00000
  Pd6 Pd 0.37197 0.38121 0.19060 1.00000

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