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Ca2CoRh2

Alexandria ALEX

Alex-ID: agm002259727 · 空间群: Immm (#71)

基础信息

化学式
Ca2CoRh2
Alex-ID
agm002259727
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
99.71
ų
晶胞参数 a
4.0828
Å
晶胞参数 b
5.6358
Å
晶胞参数 c
5.6358
Å
α 角
57.65
°
β 角
68.71
°
γ 角
68.71
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2CoRh2
Co
1.00 · 20.0%
Ca
2.00 · 40.0%
Rh
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0872
eV/atom
形成能
-0.2365
eV/atom
校正后总能量
-27.0134
eV
原始总能量
-27.0134
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0064
eV
费米能级态密度
4.1313
总磁矩
2.1939
μB

其他信息

原型 ID

AB2C2_47_spg71

分解产物

Ca5Rh2 Co CaRh2

计算时间

2018-08-26 19:54:18

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: agm002259727).

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 agm002259727
data_agm002259727
_cell_length_a     4.08281
_cell_length_b     5.63577
_cell_length_c     5.63577
_cell_angle_alpha  57.65272
_cell_angle_beta   68.71415
_cell_angle_gamma  68.71415
_cell_volume       99.70662
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ca1 Ca 0.79657 0.70319 0.70319 1.00000
  Ca2 Ca 0.20343 0.29681 0.29681 1.00000
  Rh1 Rh 0.50000 0.25938 0.74062 1.00000
  Rh2 Rh 0.50000 0.74062 0.25938 1.00000
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