导航

HEAS Data Platform · 材料科学计算数据库

Co2Ir5Rh4

Alexandria ALEX

Alex-ID: agm005669679 · 空间群: C2/m (#12)

基础信息

化学式
Co2Ir5Rh4
Alex-ID
agm005669679
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
152.30
ų
晶胞参数 a
2.7110
Å
晶胞参数 b
6.5959
Å
晶胞参数 c
8.9145
Å
α 角
104.69
°
β 角
98.67
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
Co2Ir5Rh4
Co
2.00 · 18.2%
Ir
5.00 · 45.5%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0484
eV/atom
形成能
0.0250
eV/atom
校正后总能量
-87.6838
eV
原始总能量
-87.6838
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
14.1069
总磁矩
3.4800
μB

其他信息

原型 ID

A2B4C5_541_spg12

分解产物

Ir3Rh4 Ir4Rh3 Co

计算时间

2023-06-21 13:22:36.766213

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: agm005669679).

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 agm005669679
data_agm005669679
_cell_length_a     2.71096
_cell_length_b     6.59590
_cell_length_c     8.91446
_cell_angle_alpha  104.69268
_cell_angle_beta   98.66640
_cell_angle_gamma  90.04839
_cell_volume       152.30125
_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 0.40944 0.27152 0.81892 1.00000
  Co2 Co 0.59056 0.72848 0.18108 1.00000
  Ir1 Ir 0.77475 0.18354 0.54963 1.00000
  Ir2 Ir 0.22525 0.81646 0.45037 1.00000
  Ir3 Ir 0.86469 0.91710 0.72905 1.00000
  Ir4 Ir 0.50000 0.00000 0.00000 1.00000
  Ir5 Ir 0.13531 0.08290 0.27095 1.00000
  Rh1 Rh 0.31918 0.54594 0.63863 1.00000
  Rh2 Rh 0.04324 0.36604 0.08657 1.00000
  Rh3 Rh 0.68082 0.45406 0.36137 1.00000
  Rh4 Rh 0.95676 0.63396 0.91343 1.00000
获取直接链接