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Cr2Ir7Ru2

Alexandria ALEX

Alex-ID: agm003326164 · 空间群: C2/m (#12)

基础信息

化学式
Cr2Ir7Ru2
Alex-ID
agm003326164
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
166.64
ų
晶胞参数 a
4.2622
Å
晶胞参数 b
6.6053
Å
晶胞参数 c
6.6053
Å
α 角
77.83
°
β 角
108.11
°
γ 角
108.11
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2Ir7Ru2
Cr
2.00 · 18.2%
Ir
7.00 · 63.6%
Ru
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.4819
eV/atom
形成能
0.3007
eV/atom
校正后总能量
-96.5179
eV
原始总能量
-96.5179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
11.8179
总磁矩
0.0466
μB

其他信息

原型 ID

A2B2C7_254_spg71

分解产物

IrRu IrRu3 CrIr3

计算时间

2022-01-22 08:19:05.713708

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: agm003326164).

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 agm003326164
data_agm003326164
_cell_length_a     4.26220
_cell_length_b     6.60531
_cell_length_c     6.60531
_cell_angle_alpha  77.82529
_cell_angle_beta   108.11386
_cell_angle_gamma  108.11386
_cell_volume       166.63605
_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
  Cr1 Cr 0.50000 0.23619 0.76381 1.00000
  Cr2 Cr 0.50000 0.76381 0.23619 1.00000
  Ir1 Ir 0.20113 0.99628 0.40265 1.00000
  Ir2 Ir 0.79887 0.59735 0.00372 1.00000
  Ir3 Ir 0.79887 0.00372 0.59735 1.00000
  Ir4 Ir 0.20113 0.40265 0.99628 1.00000
  Ir5 Ir 0.00000 0.00000 0.00000 1.00000
  Ir6 Ir 0.83906 0.57610 0.57610 1.00000
  Ir7 Ir 0.16094 0.42390 0.42390 1.00000
  Ru1 Ru 0.67153 0.17289 0.17289 1.00000
  Ru2 Ru 0.32847 0.82711 0.82711 1.00000
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