Li7Cd3Rh

Alexandria ALEX

Alex-ID: agm005994233 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Li7Cd3Rh

Alex-ID

agm005994233

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

401.86

Å³

晶胞参数 a

2.8096

晶胞参数 b

9.4424

晶胞参数 c

15.3183

α 角

90.00

β 角

90.00

γ 角

98.56

组成

元素组成（原子分数）

组成信息

化学式

Li7Cd3Rh

14.00 · 63.6%

6.00 · 27.3%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0924

eV/atom

形成能

-0.1154

eV/atom

校正后总能量

-49.5765

原始总能量

-49.5765

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

9.6216

总磁矩

0.5556

μB

其他信息

原型 ID

AB3C7_171_spg63

分解产物

Li5Cd4 Li2Cd Li4CdRh

计算时间

2023-08-12 03:50:42.069224

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: agm005994233).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005994233
data_agm005994233
_cell_length_a     2.80957
_cell_length_b     9.44240
_cell_length_c     15.31829
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.55588
_cell_volume       401.85734
_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 0.39145 0.78290 0.75000 1.00000
  Li2 Li 0.60855 0.21710 0.25000 1.00000
  Li3 Li 0.51340 0.02679 0.39703 1.00000
  Li4 Li 0.48660 0.97321 0.60297 1.00000
  Li5 Li 0.48660 0.97321 0.89703 1.00000
  Li6 Li 0.51340 0.02679 0.10297 1.00000
  Li7 Li 0.38450 0.76901 0.33275 1.00000
  Li8 Li 0.61550 0.23099 0.66725 1.00000
  Li9 Li 0.24776 0.49553 0.41281 1.00000
  Li10 Li 0.75224 0.50447 0.58719 1.00000
  Li11 Li 0.75224 0.50447 0.91281 1.00000
  Li12 Li 0.24776 0.49553 0.08719 1.00000
  Li13 Li 0.38450 0.76901 0.16725 1.00000
  Li14 Li 0.61550 0.23099 0.83275 1.00000
  Cd1 Cd 0.11989 0.23978 0.50374 1.00000
  Cd2 Cd 0.88011 0.76022 0.49626 1.00000
  Cd3 Cd 0.23693 0.47385 0.75000 1.00000
  Cd4 Cd 0.76307 0.52615 0.25000 1.00000
  Cd5 Cd 0.11989 0.23978 0.99626 1.00000
  Cd6 Cd 0.88011 0.76022 0.00374 1.00000
  Rh1 Rh 0.98460 0.96921 0.25000 1.00000
  Rh2 Rh 0.01540 0.03079 0.75000 1.00000

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