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Ce12GeRu6

Alexandria ALEX

Alex-ID: agm003687134 · 空间群: R-3 (#148)

基础信息

化学式
Ce12GeRu6
Alex-ID
agm003687134
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
501.35
ų
晶胞参数 a
7.9949
Å
晶胞参数 b
7.9949
Å
晶胞参数 c
7.9949
Å
α 角
96.20
°
β 角
96.20
°
γ 角
96.20
°

组成

元素组成(原子分数)
组成信息
化学式
Ce12GeRu6
Ce
12.00 · 63.2%
Ge
1.00 · 5.3%
Ru
6.00 · 31.6%

能量与稳定性

凸包上方能量
0.2128
eV/atom
形成能
-0.1672
eV/atom
校正后总能量
-134.6558
eV
原始总能量
-134.6558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0096
eV
费米能级态密度
40.5644
总磁矩
3.7517
μB

其他信息

原型 ID

AB6C12_59_spg148

分解产物

Ce5Ge2Ru Ce4Ru3 Ce16Ru9

计算时间

2022-04-12 23:49:20.844698

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: agm003687134).

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 agm003687134
data_agm003687134
_cell_length_a     7.99487
_cell_length_b     7.99487
_cell_length_c     7.99487
_cell_angle_alpha  96.19712
_cell_angle_beta   96.19712
_cell_angle_gamma  96.19712
_cell_volume       501.34827
_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 0.80811 0.59714 0.43637 1.00000
  Ce2 Ce 0.43637 0.80811 0.59714 1.00000
  Ce3 Ce 0.59714 0.43637 0.80811 1.00000
  Ce4 Ce 0.19189 0.40286 0.56363 1.00000
  Ce5 Ce 0.56363 0.19189 0.40286 1.00000
  Ce6 Ce 0.40286 0.56363 0.19189 1.00000
  Ce7 Ce 0.07435 0.95383 0.35091 1.00000
  Ce8 Ce 0.04617 0.64909 0.92565 1.00000
  Ce9 Ce 0.64909 0.92565 0.04617 1.00000
  Ce10 Ce 0.92565 0.04617 0.64909 1.00000
  Ce11 Ce 0.95383 0.35091 0.07435 1.00000
  Ce12 Ce 0.35091 0.07435 0.95383 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66511 0.86802 0.36122 1.00000
  Ru2 Ru 0.63878 0.33489 0.13198 1.00000
  Ru3 Ru 0.13198 0.63878 0.33489 1.00000
  Ru4 Ru 0.33489 0.13198 0.63878 1.00000
  Ru5 Ru 0.36122 0.66511 0.86802 1.00000
  Ru6 Ru 0.86802 0.36122 0.66511 1.00000
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