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Ce3Ag7Ge4

Alexandria ALEX

Alex-ID: agm005693383 · 空间群: C2/m (#12)

基础信息

化学式
Ce3Ag7Ge4
Alex-ID
agm005693383
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
290.55
ų
晶胞参数 a
4.4847
Å
晶胞参数 b
8.5123
Å
晶胞参数 c
8.6411
Å
α 角
68.17
°
β 角
74.96
°
γ 角
74.73
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Ag7Ge4
Ce
3.00 · 21.4%
Ag
7.00 · 50.0%
Ge
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0419
eV/atom
形成能
-0.3220
eV/atom
校正后总能量
-60.7375
eV
原始总能量
-60.7375
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0052
eV
费米能级态密度
18.7179
总磁矩
1.9879
μB

其他信息

原型 ID

A3B4C7_31_spg12

分解产物

Ce3(AgGe)4 Ag

计算时间

2023-06-29 17:03:43.360323

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: agm005693383).

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 agm005693383
data_agm005693383
_cell_length_a     4.48468
_cell_length_b     8.51234
_cell_length_c     8.64110
_cell_angle_alpha  68.16632
_cell_angle_beta   74.95976
_cell_angle_gamma  74.72676
_cell_volume       290.55183
_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 0.29647 0.19567 0.21138 1.00000
  Ce2 Ce 0.70353 0.80433 0.78862 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.33733 0.81491 0.51042 1.00000
  Ag2 Ag 0.48959 0.20002 0.82079 1.00000
  Ag3 Ag 0.84702 0.38090 0.92506 1.00000
  Ag4 Ag 0.66267 0.18509 0.48958 1.00000
  Ag5 Ag 0.15298 0.61910 0.07494 1.00000
  Ag6 Ag 0.00000 0.00000 0.00000 1.00000
  Ag7 Ag 0.51040 0.79998 0.17921 1.00000
  Ge1 Ge 0.65667 0.46070 0.22595 1.00000
  Ge2 Ge 0.34333 0.53930 0.77405 1.00000
  Ge3 Ge 0.86922 0.92105 0.34052 1.00000
  Ge4 Ge 0.13078 0.07895 0.65948 1.00000
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