Ce11Hg9Pd4

Alexandria ALEX

Alex-ID: agm034147429 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Ce11Hg9Pd4

Alex-ID

agm034147429

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

607.34

Å³

晶胞参数 a

13.1861

晶胞参数 b

13.1861

晶胞参数 c

3.7343

α 角

90.00

β 角

90.00

γ 角

110.71

组成

元素组成（原子分数）

组成信息

化学式

Ce11Hg9Pd4

11.00 · 45.8%

9.00 · 37.5%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4515

eV/atom

校正后总能量

-100.1277

原始总能量

-100.1277

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

68.0599

总磁矩

10.3452

μB

其他信息

原型 ID

A4B9C11_1_spg65

分解产物

Ce11Hg9Pd4

计算时间

2025-02-04 00:30:12

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: agm034147429).

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 agm034147429
data_agm034147429
_cell_length_a     13.18608
_cell_length_b     13.18608
_cell_length_c     3.73426
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.70701
_cell_volume       607.34134
_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 0.43980 0.07523 0.00000 1.00000
  Ce2 Ce 0.56020 0.92477 0.00000 1.00000
  Ce3 Ce 0.07523 0.43980 0.00000 1.00000
  Ce4 Ce 0.92477 0.56020 0.00000 1.00000
  Ce5 Ce 0.87083 0.12917 0.00000 1.00000
  Ce6 Ce 0.12917 0.87083 0.00000 1.00000
  Ce7 Ce 0.65503 0.34497 0.00000 1.00000
  Ce8 Ce 0.34497 0.65503 0.00000 1.00000
  Ce9 Ce 0.50000 0.50000 0.00000 1.00000
  Ce10 Ce 0.19459 0.19459 0.00000 1.00000
  Ce11 Ce 0.80541 0.80541 0.00000 1.00000
  Hg1 Hg 0.66159 0.13851 0.50000 1.00000
  Hg2 Hg 0.33841 0.86149 0.50000 1.00000
  Hg3 Hg 0.13851 0.66159 0.50000 1.00000
  Hg4 Hg 0.86149 0.33841 0.50000 1.00000
  Hg5 Hg 0.42578 0.27737 0.50000 1.00000
  Hg6 Hg 0.57422 0.72263 0.50000 1.00000
  Hg7 Hg 0.27737 0.42578 0.50000 1.00000
  Hg8 Hg 0.72263 0.57422 0.50000 1.00000
  Hg9 Hg 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.25196 0.04887 0.50000 1.00000
  Pd2 Pd 0.74804 0.95113 0.50000 1.00000
  Pd3 Pd 0.04887 0.25196 0.50000 1.00000
  Pd4 Pd 0.95113 0.74804 0.50000 1.00000

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