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Ce3Ge2Cl

Alexandria ALEX

Alex-ID: agm005755083 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ce3Ge2Cl
Alex-ID
agm005755083
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
315.12
ų
晶胞参数 a
7.3231
Å
晶胞参数 b
7.3231
Å
晶胞参数 c
7.2057
Å
α 角
99.72
°
β 角
99.72
°
γ 角
119.97
°

组成

元素组成（原子分数）
组成信息
化学式
Ce3Ge2Cl
Ce
6.00 · 50.0%
Ge
4.00 · 33.3%
Cl
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0185
eV/atom
形成能
-1.1228
eV/atom
校正后总能量
-70.0545
eV
原始总能量
-70.0545
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
27.7777
总磁矩
4.0560
μB

其他信息

原型 ID

AB2C3_5_spg15

分解产物

Ce2GeCl2 Ce4Ge3

计算时间

2023-08-17 07:25:15.072523

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: agm005755083).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005755083
data_agm005755083
_cell_length_a     7.32309
_cell_length_b     7.32309
_cell_length_c     7.20570
_cell_angle_alpha  99.72023
_cell_angle_beta   99.72023
_cell_angle_gamma  119.96694
_cell_volume       315.12230
_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 0.57963 0.91296 0.74452 1.00000
  Ce2 Ce 0.08704 0.42037 0.25548 1.00000
  Ce3 Ce 0.91726 0.58223 0.74747 1.00000
  Ce4 Ce 0.24890 0.25059 0.74747 1.00000
  Ce5 Ce 0.41777 0.08274 0.25253 1.00000
  Ce6 Ce 0.74941 0.75110 0.25253 1.00000
  Ge1 Ge 0.83334 0.16666 0.50000 1.00000
  Ge2 Ge 0.33333 0.66667 0.00000 1.00000
  Ge3 Ge 0.16454 0.83546 0.50000 1.00000
  Ge4 Ge 0.50213 0.49787 0.50000 1.00000
  Cl1 Cl 0.99929 0.00071 1.00000 1.00000
  Cl2 Cl 0.66738 0.33262 1.00000 1.00000
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