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In3Cu7Ir2

Alexandria ALEX

Alex-ID: agm024294903 · 空间群: R-3m (#166)

基础信息

化学式
In3Cu7Ir2
Alex-ID
agm024294903
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
182.25
ų
晶胞参数 a
4.9454
Å
晶胞参数 b
4.9454
Å
晶胞参数 c
9.0591
Å
α 角
74.38
°
β 角
105.62
°
γ 角
120.07
°

组成

元素组成(原子分数)
组成信息
化学式
In3Cu7Ir2
In
3.00 · 25.0%
Cu
7.00 · 58.3%
Ir
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1397
eV/atom
形成能
0.0846
eV/atom
校正后总能量
-54.1348
eV
原始总能量
-54.1348
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0477
eV
费米能级态密度
6.6579
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Ir Cu In2Ir

计算时间

2025-05-16 02:09:38

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: agm024294903).

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 agm024294903
data_agm024294903
_cell_length_a     4.94541
_cell_length_b     4.94541
_cell_length_c     9.05911
_cell_angle_alpha  74.37942
_cell_angle_beta   105.62058
_cell_angle_gamma  120.06593
_cell_volume       182.25106
_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
  In1 In 0.00000 0.00000 0.50000 1.00000
  In2 In 0.85770 0.14230 0.07404 1.00000
  In3 In 0.14230 0.85770 0.92596 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.41211 0.08526 0.24070 1.00000
  Cu3 Cu 0.91474 0.58789 0.24070 1.00000
  Cu4 Cu 0.41296 0.58704 0.24154 1.00000
  Cu5 Cu 0.58789 0.91474 0.75930 1.00000
  Cu6 Cu 0.58704 0.41296 0.75846 1.00000
  Cu7 Cu 0.08526 0.41211 0.75930 1.00000
  Ir1 Ir 0.66787 0.33213 0.50162 1.00000
  Ir2 Ir 0.33213 0.66787 0.49838 1.00000
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