CdRh3C

Alexandria ALEX

Alex-ID: agm003051687 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

CdRh3C

Alex-ID

agm003051687

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

310.75

Å³

晶胞参数 a

13.2740

晶胞参数 b

8.6402

晶胞参数 c

8.6402

α 角

93.63

β 角

133.81

γ 角

46.19

组成

元素组成（原子分数）

组成信息

化学式

CdRh3C

4.00 · 20.0%

12.00 · 60.0%

4.00 · 20.0%

能量与稳定性

凸包上方能量

0.2172

eV/atom

形成能

0.1718

eV/atom

校正后总能量

-125.3704

原始总能量

-125.3704

电子结构

间接带隙

0.0000

直接带隙

0.0094

费米能级态密度

12.3056

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3_1558_spg63

分解产物

Cd2Rh Rh C

计算时间

2016-01-20 07:26:57

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: agm003051687).

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 agm003051687
data_agm003051687
_cell_length_a     13.27396
_cell_length_b     8.64017
_cell_length_c     8.64017
_cell_angle_alpha  93.63174
_cell_angle_beta   133.80653
_cell_angle_gamma  46.19347
_cell_volume       310.75067
_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
  C1 C 0.25046 0.35189 0.46490 1.00000
  C2 C 0.24954 0.96490 0.85189 1.00000
  C3 C 0.74954 0.64811 0.53510 1.00000
  C4 C 0.75046 0.03510 0.14811 1.00000
  Rh1 Rh 0.25014 0.49565 0.29661 1.00000
  Rh2 Rh 0.24986 0.79661 0.99565 1.00000
  Rh3 Rh 0.74986 0.50435 0.70339 1.00000
  Rh4 Rh 0.75014 0.20339 0.00435 1.00000
  Rh5 Rh 0.24987 0.16293 0.34333 1.00000
  Rh6 Rh 0.25013 0.84333 0.66293 1.00000
  Rh7 Rh 0.75013 0.83707 0.65667 1.00000
  Rh8 Rh 0.74987 0.15667 0.33707 1.00000
  Rh9 Rh 0.75021 0.86136 0.98425 1.00000
  Rh10 Rh 0.74979 0.48425 0.36136 1.00000
  Rh11 Rh 0.24979 0.13864 0.01575 1.00000
  Rh12 Rh 0.25021 0.51575 0.63864 1.00000
  Cd1 Cd 0.75000 0.16421 0.66421 1.00000
  Cd2 Cd 0.25000 0.83579 0.33579 1.00000
  Cd3 Cd 0.75000 0.54490 0.04490 1.00000
  Cd4 Cd 0.25000 0.45510 0.95510 1.00000

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