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Ir2Os6Ru

Alexandria ALEX

Alex-ID: agm005775025 · 空间群: C2/m (#12)

基础信息

化学式
Ir2Os6Ru
Alex-ID
agm005775025
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
128.83
ų
晶胞参数 a
2.7392
Å
晶胞参数 b
8.7244
Å
晶胞参数 c
6.7817
Å
α 角
125.88
°
β 角
90.00
°
γ 角
80.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ir2Os6Ru
Ir
2.00 · 22.2%
Os
6.00 · 66.7%
Ru
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0598
eV/atom
形成能
0.0359
eV/atom
校正后总能量
-94.0531
eV
原始总能量
-94.0531
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0373
eV
费米能级态密度
7.9421
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_1792_spg12

分解产物

IrOs5 IrRu3 IrRu

计算时间

2023-07-12 22:13:51.992850

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: agm005775025).

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 agm005775025
data_agm005775025
_cell_length_a     2.73919
_cell_length_b     8.72436
_cell_length_c     6.78166
_cell_angle_alpha  125.88181
_cell_angle_beta   90.00377
_cell_angle_gamma  80.98234
_cell_volume       128.83120
_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 0.59203 0.81574 0.15019 1.00000
  Ir2 Ir 0.40797 0.18426 0.84981 1.00000
  Os1 Os 0.73901 0.52220 0.18585 1.00000
  Os2 Os 0.26099 0.47780 0.81415 1.00000
  Os3 Os 0.66845 0.66327 0.66262 1.00000
  Os4 Os 0.92490 0.15017 0.48377 1.00000
  Os5 Os 0.07510 0.84983 0.51623 1.00000
  Os6 Os 0.33155 0.33673 0.33738 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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