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Y6Co2Ir

Alexandria ALEX

Alex-ID: agm005697654 · 空间群: Immm (#71)

基础信息

化学式
Y6Co2Ir
Alex-ID
agm005697654
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
423.58
ų
晶胞参数 a
8.1954
Å
晶胞参数 b
8.1954
Å
晶胞参数 c
8.1954
Å
α 角
108.28
°
β 角
110.33
°
γ 角
109.81
°

组成

元素组成(原子分数)
组成信息
化学式
Y6Co2Ir
Y
12.00 · 66.7%
Co
4.00 · 22.2%
Ir
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-0.3150
eV/atom
校正后总能量
-129.4442
eV
原始总能量
-129.4442
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
18.3432
总磁矩
0.0006
μB

其他信息

原型 ID

AB2C6_730_spg71

分解产物

Y5Co2Ir Y5Co2 Y5Ir2

计算时间

2023-07-06 21:50:12.232241

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: agm005697654).

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 agm005697654
data_agm005697654
_cell_length_a     8.19540
_cell_length_b     8.19540
_cell_length_c     8.19540
_cell_angle_alpha  108.27561
_cell_angle_beta   110.33330
_cell_angle_gamma  109.81176
_cell_volume       423.58220
_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
  Y1 Y 0.55941 0.73579 0.82362 1.00000
  Y2 Y 0.44059 0.26421 0.17638 1.00000
  Y3 Y 0.08783 0.26421 0.82362 1.00000
  Y4 Y 0.91217 0.73579 0.17638 1.00000
  Y5 Y 0.81498 0.74477 0.55974 1.00000
  Y6 Y 0.18502 0.25523 0.44026 1.00000
  Y7 Y 0.18502 0.74477 0.92979 1.00000
  Y8 Y 0.81498 0.25523 0.07021 1.00000
  Y9 Y 0.68653 0.35901 0.67248 1.00000
  Y10 Y 0.31347 0.64099 0.32752 1.00000
  Y11 Y 0.31347 0.98595 0.67248 1.00000
  Y12 Y 0.68653 0.01405 0.32752 1.00000
  Co1 Co 0.50000 0.38707 0.88707 1.00000
  Co2 Co 0.50000 0.61293 0.11293 1.00000
  Co3 Co 0.66300 0.00000 0.66300 1.00000
  Co4 Co 0.33700 1.00000 0.33700 1.00000
  Ir1 Ir 0.00000 0.50000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
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