Ce2GeRh6

Alexandria ALEX

Alex-ID: agm005751472 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce2GeRh6

Alex-ID

agm005751472

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

158.52

Å³

晶胞参数 a

5.5674

晶胞参数 b

5.5333

晶胞参数 c

6.1376

α 角

77.89

β 角

90.00

γ 角

120.20

组成

元素组成（原子分数）

组成信息

化学式

Ce2GeRh6

2.00 · 22.2%

1.00 · 11.1%

6.00 · 66.7%

能量与稳定性

凸包上方能量

0.0438

eV/atom

形成能

-0.6661

eV/atom

校正后总能量

-66.5890

原始总能量

-66.5890

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

8.5161

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_724_spg12

分解产物

Ce2GeRh5 CeRh3 Ce(Ge2Rh3)2

计算时间

2023-07-07 07:04:46.699639

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: agm005751472).

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 agm005751472
data_agm005751472
_cell_length_a     5.56743
_cell_length_b     5.53328
_cell_length_c     6.13761
_cell_angle_alpha  77.88874
_cell_angle_beta   90.00000
_cell_angle_gamma  120.20437
_cell_volume       158.51811
_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 0.63858 0.27715 0.17963 1.00000
  Ce2 Ce 0.36142 0.72285 0.82037 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.87917 0.27448 0.68663 1.00000
  Rh2 Rh 0.88337 0.76674 0.68328 1.00000
  Rh3 Rh 0.39532 0.27448 0.68663 1.00000
  Rh4 Rh 0.12083 0.72552 0.31337 1.00000
  Rh5 Rh 0.11663 0.23326 0.31672 1.00000
  Rh6 Rh 0.60468 0.72552 0.31337 1.00000

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