导航

HEAS Data Platform · 材料科学计算数据库

CoIr3Rh2

Alexandria ALEX

Alex-ID: agm005662830 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
CoIr3Rh2
Alex-ID
agm005662830
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
172.14
ų
晶胞参数 a
4.8887
Å
晶胞参数 b
5.3264
Å
晶胞参数 c
7.1270
Å
α 角
111.94
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
CoIr3Rh2
Co
2.00 · 16.7%
Ir
6.00 · 50.0%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2882
eV/atom
形成能
0.2646
eV/atom
校正后总能量
-93.6440
eV
原始总能量
-93.6440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
15.5358
总磁矩
3.8233
μB

其他信息

原型 ID

AB2C3_678_spg63

分解产物

Ir5Rh2 Ir4Rh3 Co

计算时间

2023-08-17 11:07:52.446761

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: agm005662830).

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 agm005662830
data_agm005662830
_cell_length_a     4.88875
_cell_length_b     5.32638
_cell_length_c     7.12696
_cell_angle_alpha  111.94262
_cell_angle_beta   89.99945
_cell_angle_gamma  90.00157
_cell_volume       172.13749
_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 0.75000 0.34841 0.69683 1.00000
  Co2 Co 0.25000 0.65159 0.30317 1.00000
  Ir1 Ir 0.75000 0.84970 0.69940 1.00000
  Ir2 Ir 0.25000 0.15030 0.30060 1.00000
  Ir3 Ir 0.75000 0.93260 0.35985 1.00000
  Ir4 Ir 0.25000 0.06740 0.64015 1.00000
  Ir5 Ir 0.75000 0.42725 0.35985 1.00000
  Ir6 Ir 0.25000 0.57275 0.64015 1.00000
  Rh1 Rh 1.00000 0.74345 1.00000 1.00000
  Rh2 Rh 0.50000 0.25655 0.00000 1.00000
  Rh3 Rh 0.00000 0.25655 0.00000 1.00000
  Rh4 Rh 0.50000 0.74345 1.00000 1.00000
获取直接链接