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Ir2Ru5Rh4

Alexandria ALEX

Alex-ID: agm005652660 · 空间群: Fmmm (#69)

基础信息

化学式
Ir2Ru5Rh4
Alex-ID
agm005652660
元素数
3
位点数
11
空间群
Fmmm (#69)
晶系
orthorhombic
体积
180.25
ų
晶胞参数 a
5.0153
Å
晶胞参数 b
4.6926
Å
晶胞参数 c
9.4017
Å
α 角
81.81
°
β 角
74.53
°
γ 角
57.70
°

组成

元素组成(原子分数)
组成信息
化学式
Ir2Ru5Rh4
Ir
2.00 · 18.2%
Ru
5.00 · 45.5%
Rh
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.7659
eV/atom
形成能
0.7287
eV/atom
校正后总能量
-85.4918
eV
原始总能量
-85.4918
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
18.3004
总磁矩
0.0081
μB

其他信息

原型 ID

A2B4C5_1025_spg69

分解产物

Rh IrRu3 IrRh6

计算时间

2023-06-22 11:50:56.828413

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: agm005652660).

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 agm005652660
data_agm005652660
_cell_length_a     5.01529
_cell_length_b     4.69258
_cell_length_c     9.40170
_cell_angle_alpha  81.80559
_cell_angle_beta   74.53068
_cell_angle_gamma  57.69779
_cell_volume       180.24759
_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
  Ir1 Ir 0.82266 0.00000 0.35468 1.00000
  Ir2 Ir 0.17734 1.00000 0.64532 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
  Ru4 Ru 0.25000 0.50000 0.50000 1.00000
  Ru5 Ru 0.75000 0.50000 0.50000 1.00000
  Rh1 Rh 0.79771 0.66178 0.74279 1.00000
  Rh2 Rh 0.20229 0.33822 0.25721 1.00000
  Rh3 Rh 0.54051 0.66178 0.25721 1.00000
  Rh4 Rh 0.45949 0.33822 0.74279 1.00000
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