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Co3Ir4

Alexandria ALEX

Alex-ID: agm005485577 · 空间群: I4/mmm (#139)

基础信息

化学式
Co3Ir4
Alex-ID
agm005485577
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
93.44
ų
晶胞参数 a
9.5570
Å
晶胞参数 b
9.5570
Å
晶胞参数 c
9.5570
Å
α 角
160.90
°
β 角
160.90
°
γ 角
27.14
°

组成

元素组成(原子分数)
组成信息
化学式
Co3Ir4
Co
3.00 · 42.9%
Ir
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2936
eV/atom
形成能
0.2936
eV/atom
校正后总能量
-54.7603
eV
原始总能量
-54.7603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
13.5970
总磁矩
4.7345
μB

其他信息

原型 ID

A3B4_16_spg71

分解产物

Ir Co

计算时间

2023-03-17 23:02:33.600327

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: agm005485577).

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 agm005485577
data_agm005485577
_cell_length_a     9.55702
_cell_length_b     9.55702
_cell_length_c     9.55702
_cell_angle_alpha  160.89883
_cell_angle_beta   160.89883
_cell_angle_gamma  27.14127
_cell_volume       93.43708
_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
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.28179 0.28179 0.00000 1.00000
  Co3 Co 0.71821 0.71821 0.00000 1.00000
  Ir1 Ir 0.14673 0.14673 0.00000 1.00000
  Ir2 Ir 0.43011 0.43011 0.00000 1.00000
  Ir3 Ir 0.56989 0.56989 0.00000 1.00000
  Ir4 Ir 0.85327 0.85327 0.00000 1.00000
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