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CdRh3C

Alexandria ALEX

Alex-ID: agm003051669 · 空间群: Cc (#9)

基础信息

化学式
CdRh3C
Alex-ID
agm003051669
元素数
3
位点数
10
空间群
Cc (#9)
晶系
monoclinic
体积
140.96
ų
晶胞参数 a
5.6355
Å
晶胞参数 b
5.6827
Å
晶胞参数 c
5.6353
Å
α 角
75.69
°
β 角
62.61
°
γ 角
104.31
°

组成

元素组成(原子分数)
组成信息
化学式
CdRh3C
C
2.00 · 20.0%
Rh
6.00 · 60.0%
Cd
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.1354
eV/atom
形成能
0.0900
eV/atom
校正后总能量
-63.5033
eV
原始总能量
-63.5033
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0127
eV
费米能级态密度
7.9747
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_1548_spg9

分解产物

Cd2Rh Rh C

计算时间

2016-03-09 15:10:01

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: agm003051669).

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 agm003051669
data_agm003051669
_cell_length_a     5.63551
_cell_length_b     5.68273
_cell_length_c     5.63534
_cell_angle_alpha  75.69492
_cell_angle_beta   62.60851
_cell_angle_gamma  104.30779
_cell_volume       140.95650
_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 0.99977 0.38569 0.67494 1.00000
  C2 C 0.28473 0.88569 0.95992 1.00000
  Rh1 Rh 0.71620 0.02395 0.75210 1.00000
  Rh2 Rh 0.69499 0.52130 0.76417 1.00000
  Rh3 Rh 0.20765 0.52396 0.24344 1.00000
  Rh4 Rh 0.24676 0.70519 0.70325 1.00000
  Rh5 Rh 0.19551 0.02128 0.26474 1.00000
  Rh6 Rh 0.25643 0.20521 0.71293 1.00000
  Cd1 Cd 0.73100 0.68812 0.21828 1.00000
  Cd2 Cd 0.74143 0.18812 0.22872 1.00000
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