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Ir2Rh

Alexandria ALEX

Alex-ID: agm005509097 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Ir2Rh
Alex-ID
agm005509097
元素数
2
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
188.33
ų
晶胞参数 a
5.1155
Å
晶胞参数 b
5.1155
Å
晶胞参数 c
8.3102
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ir2Rh
Ir
8.00 · 66.7%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4667
eV/atom
形成能
0.4394
eV/atom
校正后总能量
-95.0209
eV
原始总能量
-95.0209
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
22.6216
总磁矩
2.9533
μB

其他信息

原型 ID

AB2_79_spg194

分解产物

Ir5Rh2 Ir4Rh3

计算时间

2023-04-26 04:20:58

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: agm005509097).

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 agm005509097
data_agm005509097
_cell_length_a     5.11549
_cell_length_b     5.11549
_cell_length_c     8.31016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       188.32805
_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 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.00000 0.00000 0.50000 1.00000
  Ir3 Ir 0.17108 0.34215 0.75000 1.00000
  Ir4 Ir 0.17108 0.82892 0.75000 1.00000
  Ir5 Ir 0.34215 0.17108 0.25000 1.00000
  Ir6 Ir 0.65785 0.82892 0.75000 1.00000
  Ir7 Ir 0.82892 0.17108 0.25000 1.00000
  Ir8 Ir 0.82892 0.65785 0.25000 1.00000
  Rh1 Rh 0.33333 0.66667 0.08300 1.00000
  Rh2 Rh 0.33333 0.66667 0.41700 1.00000
  Rh3 Rh 0.66667 0.33333 0.58300 1.00000
  Rh4 Rh 0.66667 0.33333 0.91700 1.00000
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