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Ir5Ru5Rh2

Alexandria ALEX

Alex-ID: agm005662997 · 空间群: P-1 (#2)

基础信息

化学式
Ir5Ru5Rh2
Alex-ID
agm005662997
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
170.46
ų
晶胞参数 a
4.7092
Å
晶胞参数 b
4.7079
Å
晶胞参数 c
9.0202
Å
α 角
85.00
°
β 角
94.92
°
γ 角
59.94
°

组成

元素组成(原子分数)
组成信息
化学式
Ir5Ru5Rh2
Ir
5.00 · 41.7%
Ru
5.00 · 41.7%
Rh
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0383
eV/atom
形成能
-0.0096
eV/atom
校正后总能量
-105.5024
eV
原始总能量
-105.5024
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.6015
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_141_spg2

分解产物

Ir2Rh5 IrRu3 IrRu

计算时间

2023-06-19 06:18:37.530464

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: agm005662997).

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 agm005662997
data_agm005662997
_cell_length_a     4.70918
_cell_length_b     4.70792
_cell_length_c     9.02024
_cell_angle_alpha  85.00096
_cell_angle_beta   94.92434
_cell_angle_gamma  59.93618
_cell_volume       170.46443
_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 0.82978 0.83727 0.49937 1.00000
  Ir2 Ir 0.25265 0.74827 0.75184 1.00000
  Ir3 Ir 0.74735 0.25173 0.24816 1.00000
  Ir4 Ir 0.17022 0.16273 0.50063 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.33904 0.32969 0.00096 1.00000
  Ru3 Ru 0.41774 0.91581 0.24937 1.00000
  Ru4 Ru 0.58226 0.08419 0.75063 1.00000
  Ru5 Ru 0.66096 0.67031 0.99904 1.00000
  Rh1 Rh 0.91544 0.41817 0.75056 1.00000
  Rh2 Rh 0.08456 0.58183 0.24944 1.00000
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