导航

HEAS Data Platform · 材料科学计算数据库

Li2Cd5Rh2

Alexandria ALEX

Alex-ID: agm005565296 · 空间群: P-1 (#2)

基础信息

化学式
Li2Cd5Rh2
Alex-ID
agm005565296
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
167.22
ų
晶胞参数 a
3.0736
Å
晶胞参数 b
11.9843
Å
晶胞参数 c
8.6258
Å
α 角
32.28
°
β 角
99.14
°
γ 角
95.92
°

组成

元素组成(原子分数)
组成信息
化学式
Li2Cd5Rh2
Li
2.00 · 22.2%
Cd
5.00 · 55.6%
Rh
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1328
eV/atom
形成能
-0.1147
eV/atom
校正后总能量
-24.1804
eV
原始总能量
-24.1804
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0209
eV
费米能级态密度
4.5483
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_593_spg12

分解产物

LiCd3 Cd41Rh8 LiCd2Rh

计算时间

2023-06-03 00:23:00.312444

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: agm005565296).

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 agm005565296
data_agm005565296
_cell_length_a     3.07356
_cell_length_b     11.98434
_cell_length_c     8.62582
_cell_angle_alpha  32.27657
_cell_angle_beta   99.14464
_cell_angle_gamma  95.92193
_cell_volume       167.21945
_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
  Li1 Li 0.65450 0.66031 0.22398 1.00000
  Li2 Li 0.34550 0.33969 0.77602 1.00000
  Cd1 Cd 0.89116 0.60432 0.66255 1.00000
  Cd2 Cd 0.10884 0.39568 0.33745 1.00000
  Cd3 Cd 0.92008 0.03357 0.29133 1.00000
  Cd4 Cd 0.07992 0.96643 0.70867 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.48667 0.29609 0.17828 1.00000
  Rh2 Rh 0.51333 0.70391 0.82172 1.00000
获取直接链接