Ce3GeS2

Alexandria ALEX

Alex-ID: agm032164398 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Ce3GeS2

Alex-ID

agm032164398

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

585.69

Å³

晶胞参数 a

13.6235

晶胞参数 b

12.9886

晶胞参数 c

7.1014

α 角

79.53

β 角

69.64

γ 角

30.84

组成

元素组成（原子分数）

组成信息

化学式

Ce3GeS2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0104

eV/atom

形成能

-1.8233

eV/atom

校正后总能量

-166.4536

原始总能量

-161.1459

电子结构

间接带隙

0.0000

直接带隙

0.0103

费米能级态密度

54.7620

总磁矩

7.5413

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Ce4GeS3 CeGe

计算时间

2025-04-15 10:38:43

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: agm032164398).

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 agm032164398
data_agm032164398
_cell_length_a     13.62351
_cell_length_b     12.98863
_cell_length_c     7.10139
_cell_angle_alpha  79.52642
_cell_angle_beta   69.63807
_cell_angle_gamma  30.83551
_cell_volume       585.68675
_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 0.66807 0.16808 0.82484 1.00000
  Ce2 Ce 0.16808 0.66807 0.33901 1.00000
  Ce3 Ce 0.58193 0.08192 0.42516 1.00000
  Ce4 Ce 0.08192 0.58193 0.91099 1.00000
  Ce5 Ce 0.50732 0.99268 0.99268 1.00000
  Ce6 Ce 0.99268 0.50732 0.50732 1.00000
  Ce7 Ce 0.91099 0.42516 0.08192 1.00000
  Ce8 Ce 0.42516 0.91099 0.58193 1.00000
  Ce9 Ce 0.33901 0.82484 0.16808 1.00000
  Ce10 Ce 0.82484 0.33901 0.66807 1.00000
  Ce11 Ce 0.74268 0.25732 0.25732 1.00000
  Ce12 Ce 0.25732 0.74268 0.74268 1.00000
  Ge1 Ge 0.91664 0.91664 0.08336 1.00000
  Ge2 Ge 0.33336 0.33336 0.16664 1.00000
  Ge3 Ge 0.16664 0.16664 0.33336 1.00000
  Ge4 Ge 0.08336 0.08336 0.91664 1.00000
  S1 S 0.00097 0.00097 0.49903 1.00000
  S2 S 0.41546 0.41546 0.58454 1.00000
  S3 S 0.83454 0.83454 0.66546 1.00000
  S4 S 0.24903 0.24903 0.75097 1.00000
  S5 S 0.75097 0.75097 0.24903 1.00000
  S6 S 0.66546 0.66546 0.83454 1.00000
  S7 S 0.58454 0.58454 0.41546 1.00000
  S8 S 0.49903 0.49903 0.00097 1.00000

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