Ce3(Ge3Rh2)2

Alexandria ALEX

Alex-ID: agm008294769 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Ce3(Ge3Rh2)2

Alex-ID

agm008294769

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

497.61

Å³

晶胞参数 a

8.8589

晶胞参数 b

4.3836

晶胞参数 c

13.0044

α 角

90.00

β 角

99.82

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ce3(Ge3Rh2)2

6.00 · 23.1%

12.00 · 46.2%

8.00 · 30.8%

能量与稳定性

凸包上方能量

0.0115

eV/atom

形成能

-0.8323

eV/atom

校正后总能量

-171.4622

原始总能量

-171.4622

电子结构

间接带隙

0.0000

直接带隙

0.0012

费米能级态密度

25.6421

总磁矩

1.6136

μB

其他信息

原型 ID

A3B4C6_14_spg11

分解产物

Ce(GeRh)2 CeGe2Rh

计算时间

2025-02-04 17:23:09

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: agm008294769).

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 agm008294769
data_agm008294769
_cell_length_a     8.85889
_cell_length_b     4.38360
_cell_length_c     13.00441
_cell_angle_alpha  90.00000
_cell_angle_beta   99.82154
_cell_angle_gamma  90.00000
_cell_volume       497.60985
_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 0.26323 0.75000 0.05415 1.00000
  Ce2 Ce 0.08873 0.75000 0.31515 1.00000
  Ce3 Ce 0.73677 0.25000 0.94585 1.00000
  Ce4 Ce 0.91127 0.25000 0.68485 1.00000
  Ce5 Ce 0.43158 0.25000 0.68666 1.00000
  Ce6 Ce 0.56842 0.75000 0.31334 1.00000
  Ge1 Ge 0.08090 0.25000 0.92898 1.00000
  Ge2 Ge 0.62796 0.25000 0.49503 1.00000
  Ge3 Ge 0.38326 0.25000 0.92923 1.00000
  Ge4 Ge 0.19662 0.75000 0.78618 1.00000
  Ge5 Ge 0.80338 0.25000 0.21382 1.00000
  Ge6 Ge 0.30614 0.25000 0.22329 1.00000
  Ge7 Ge 0.37204 0.75000 0.50497 1.00000
  Ge8 Ge 0.69386 0.75000 0.77671 1.00000
  Ge9 Ge 0.87791 0.75000 0.49599 1.00000
  Ge10 Ge 0.61674 0.75000 0.07077 1.00000
  Ge11 Ge 0.12209 0.25000 0.50401 1.00000
  Ge12 Ge 0.91910 0.75000 0.07102 1.00000
  Rh1 Rh 0.85384 0.25000 0.40192 1.00000
  Rh2 Rh 0.47035 0.75000 0.87398 1.00000
  Rh3 Rh 0.35063 0.25000 0.41399 1.00000
  Rh4 Rh 0.52965 0.25000 0.12602 1.00000
  Rh5 Rh 0.14616 0.75000 0.59808 1.00000
  Rh6 Rh 0.64937 0.75000 0.58601 1.00000
  Rh7 Rh 0.03362 0.25000 0.12644 1.00000
  Rh8 Rh 0.96638 0.75000 0.87356 1.00000

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