导航

HEAS Data Platform · 材料科学计算数据库

Ce3NdRu3

Alexandria ALEX

Alex-ID: agm049398477 · 空间群: R3m (#160)

基础信息

化学式
Ce3NdRu3
Alex-ID
agm049398477
元素数
3
位点数
7
空间群
R3m (#160)
晶系
trigonal
体积
162.22
ų
晶胞参数 a
6.1263
Å
晶胞参数 b
6.1263
Å
晶胞参数 c
6.1263
Å
α 角
111.52
°
β 角
111.52
°
γ 角
111.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ce3NdRu3
Ce
3.00 · 42.9%
Nd
1.00 · 14.3%
Ru
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1080
eV/atom
形成能
-0.2608
eV/atom
校正后总能量
-52.2270
eV
原始总能量
-52.2270
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.7995
总磁矩
0.1073
μB

其他信息

原型 ID

AB3C3_126_spg8

分解产物

CeNd2Ru CeRu

计算时间

2025-05-28 00:31:34

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: agm049398477).

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 agm049398477
data_agm049398477
_cell_length_a     6.12635
_cell_length_b     6.12635
_cell_length_c     6.12635
_cell_angle_alpha  111.51724
_cell_angle_beta   111.51724
_cell_angle_gamma  111.51724
_cell_volume       162.21883
_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 0.02158 0.02158 0.62301 1.00000
  Ce2 Ce 0.02158 0.62301 0.02158 1.00000
  Ce3 Ce 0.62301 0.02158 0.02158 1.00000
  Nd1 Nd 0.41207 0.41207 0.41207 1.00000
  Ru1 Ru 0.48555 0.48555 0.97572 1.00000
  Ru2 Ru 0.48555 0.97572 0.48555 1.00000
  Ru3 Ru 0.97572 0.48555 0.48555 1.00000
获取直接链接