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Ca6CdRh2

Alexandria ALEX

Alex-ID: agm005698669 · 空间群: Immm (#71)

基础信息

化学式
Ca6CdRh2
Alex-ID
agm005698669
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
515.98
ų
晶胞参数 a
8.7902
Å
晶胞参数 b
8.7902
Å
晶胞参数 c
8.7902
Å
α 角
101.83
°
β 角
113.63
°
γ 角
113.22
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6CdRh2
Ca
12.00 · 66.7%
Cd
2.00 · 11.1%
Rh
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0172
eV/atom
形成能
-0.3395
eV/atom
校正后总能量
-61.3892
eV
原始总能量
-61.3892
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0181
eV
费米能级态密度
12.5242
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Ca5Rh2 CaCd

计算时间

2023-07-06 14:07:09.076114

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: agm005698669).

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 agm005698669
data_agm005698669
_cell_length_a     8.79016
_cell_length_b     8.79016
_cell_length_c     8.79016
_cell_angle_alpha  101.82571
_cell_angle_beta   113.62813
_cell_angle_gamma  113.22020
_cell_volume       515.98075
_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
  Ca1 Ca 0.47447 0.29457 0.17990 1.00000
  Ca2 Ca 0.52553 0.70543 0.82010 1.00000
  Ca3 Ca 0.88533 0.70543 0.17990 1.00000
  Ca4 Ca 0.11467 0.29457 0.82010 1.00000
  Ca5 Ca 0.20375 0.75693 0.96068 1.00000
  Ca6 Ca 0.79625 0.24307 0.03932 1.00000
  Ca7 Ca 0.79625 0.75693 0.55319 1.00000
  Ca8 Ca 0.20375 0.24307 0.44681 1.00000
  Ca9 Ca 0.32239 0.98277 0.66039 1.00000
  Ca10 Ca 0.67761 0.01723 0.33961 1.00000
  Ca11 Ca 0.67761 0.33800 0.66039 1.00000
  Ca12 Ca 0.32239 0.66200 0.33961 1.00000
  Cd1 Cd 0.00000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.37147 0.87147 1.00000
  Rh2 Rh 0.50000 0.62853 0.12853 1.00000
  Rh3 Rh 0.30473 0.00000 0.30473 1.00000
  Rh4 Rh 0.69527 1.00000 0.69527 1.00000
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