导航

HEAS Data Platform · 材料科学计算数据库

Ce3Cu5Ru

Alexandria ALEX

Alex-ID: agm072322016 · 空间群: P1 (#1)

基础信息

化学式
Ce3Cu5Ru
Alex-ID
agm072322016
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
165.94
ų
晶胞参数 a
5.4238
Å
晶胞参数 b
5.1829
Å
晶胞参数 c
6.7616
Å
α 角
68.93
°
β 角
69.36
°
γ 角
81.68
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3Cu5Ru
Ce
3.00 · 33.3%
Cu
5.00 · 55.6%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
-0.0775
eV/atom
校正后总能量
-48.5747
eV
原始总能量
-48.5747
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0048
eV
费米能级态密度
14.3708
总磁矩
1.1594
μB

其他信息

原型 ID

AB3C5_1443_spg8

分解产物

CeCu3 CeCu2 CeRu

计算时间

2024-09-24 06:59:48.818392

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: agm072322016).

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 agm072322016
data_agm072322016
_cell_length_a     5.42384
_cell_length_b     5.18295
_cell_length_c     6.76159
_cell_angle_alpha  68.92578
_cell_angle_beta   69.35849
_cell_angle_gamma  81.68253
_cell_volume       165.94408
_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 0.48276 0.17804 0.92302 1.00000
  Ce2 Ce 0.97154 0.91357 0.50684 1.00000
  Ce3 Ce 0.83331 0.53154 0.01840 1.00000
  Cu1 Cu 0.54514 0.62364 0.44088 1.00000
  Cu2 Cu 0.35818 0.77622 0.78469 1.00000
  Cu3 Cu 0.50591 0.13343 0.39140 1.00000
  Cu4 Cu 0.14211 0.31855 0.64630 1.00000
  Cu5 Cu 0.23324 0.54433 0.22706 1.00000
  Ru1 Ru 0.92776 0.98058 0.06144 1.00000
获取直接链接