导航

HEAS Data Platform · 材料科学计算数据库

CeCd2In

Alexandria ALEX

Alex-ID: agm005651763 · 空间群: Amm2 (#38)

基础信息

化学式
CeCd2In
Alex-ID
agm005651763
元素数
3
位点数
4
空间群
Amm2 (#38)
晶系
orthorhombic
体积
110.86
ų
晶胞参数 a
5.1192
Å
晶胞参数 b
6.2181
Å
晶胞参数 c
4.6686
Å
α 角
131.75
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeCd2In
Ce
1.00 · 25.0%
Cd
2.00 · 50.0%
In
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.2845
eV/atom
形成能
0.0153
eV/atom
校正后总能量
-10.4893
eV
原始总能量
-10.4893
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
8.8392
总磁矩
1.2494
μB

其他信息

原型 ID

ABC2_7483_spg10

分解产物

CeCd3 CeIn3

计算时间

2023-07-11 21:01:57.943753

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: agm005651763).

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 agm005651763
data_agm005651763
_cell_length_a     5.11925
_cell_length_b     6.21808
_cell_length_c     4.66860
_cell_angle_alpha  131.75423
_cell_angle_beta   89.99997
_cell_angle_gamma  90.00005
_cell_volume       110.86444
_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 0.50000 0.77571 0.55142 1.00000
  Cd1 Cd 0.00000 0.05717 0.11435 1.00000
  Cd2 Cd 0.50000 0.27189 0.54378 1.00000
  In1 In 1.00000 0.49827 0.99653 1.00000
获取直接链接