导航

HEAS Data Platform · 材料科学计算数据库

Ce5DyIn6

Alexandria ALEX

Alex-ID: agm013972976 · 空间群: C2/m (#12)

基础信息

化学式
Ce5DyIn6
Alex-ID
agm013972976
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
325.48
ų
晶胞参数 a
8.8209
Å
晶胞参数 b
8.8209
Å
晶胞参数 c
4.8530
Å
α 角
77.08
°
β 角
102.92
°
γ 角
116.71
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5DyIn6
Ce
5.00 · 41.7%
Dy
1.00 · 8.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-0.3641
eV/atom
校正后总能量
-55.2601
eV
原始总能量
-55.2601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
26.5575
总磁矩
5.3127
μB

其他信息

原型 ID

AB5C6_46_spg71

分解产物

Ce3DyIn4 CeIn

计算时间

2025-02-07 08:01:59

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: agm013972976).

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 agm013972976
data_agm013972976
_cell_length_a     8.82093
_cell_length_b     8.82093
_cell_length_c     4.85299
_cell_angle_alpha  77.08464
_cell_angle_beta   102.91536
_cell_angle_gamma  116.70825
_cell_volume       325.48374
_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 0.18053 0.81947 0.13788 1.00000
  Ce2 Ce 0.32952 0.67048 0.87206 1.00000
  Ce3 Ce 0.50000 0.50000 0.50000 1.00000
  Ce4 Ce 0.67048 0.32952 0.12794 1.00000
  Ce5 Ce 0.81947 0.18053 0.86212 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  In1 In 0.08450 0.40771 0.37126 1.00000
  In2 In 0.59229 0.91550 0.37126 1.00000
  In3 In 0.24405 0.24405 0.00000 1.00000
  In4 In 0.75595 0.75595 0.00000 1.00000
  In5 In 0.40771 0.08450 0.62874 1.00000
  In6 In 0.91550 0.59229 0.62874 1.00000
获取直接链接