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Ir2OsRu3

Alexandria ALEX

Alex-ID: agm005665174 · 空间群: C2/m (#12)

基础信息

化学式
Ir2OsRu3
Alex-ID
agm005665174
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
170.29
ų
晶胞参数 a
3.8345
Å
晶胞参数 b
6.0803
Å
晶胞参数 c
8.1590
Å
α 角
72.75
°
β 角
76.41
°
γ 角
71.62
°

组成

元素组成(原子分数)
组成信息
化学式
Ir2OsRu3
Ir
4.00 · 33.3%
Os
2.00 · 16.7%
Ru
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
0.0387
eV/atom
校正后总能量
-113.0936
eV
原始总能量
-113.0936
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0091
eV
费米能级态密度
13.2702
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_860_spg12

分解产物

IrOs5 IrRu3 IrRu

计算时间

2023-08-24 16:07:00.248825

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: agm005665174).

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 agm005665174
data_agm005665174
_cell_length_a     3.83447
_cell_length_b     6.08031
_cell_length_c     8.15896
_cell_angle_alpha  72.75045
_cell_angle_beta   76.40925
_cell_angle_gamma  71.61995
_cell_volume       170.28728
_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 0.46068 0.20489 0.87376 1.00000
  Ir2 Ir 0.53932 0.79511 0.12624 1.00000
  Ir3 Ir 0.20969 0.45454 0.12608 1.00000
  Ir4 Ir 0.79031 0.54546 0.87392 1.00000
  Os1 Os 0.12586 0.87772 0.87057 1.00000
  Os2 Os 0.87414 0.12228 0.12943 1.00000
  Ru1 Ru 0.70769 0.95835 0.62628 1.00000
  Ru2 Ru 0.04292 0.29047 0.62369 1.00000
  Ru3 Ru 0.37528 0.62631 0.62314 1.00000
  Ru4 Ru 0.62472 0.37369 0.37686 1.00000
  Ru5 Ru 0.95708 0.70953 0.37631 1.00000
  Ru6 Ru 0.29231 0.04165 0.37372 1.00000
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