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Ce6InIr4

Alexandria ALEX

Alex-ID: agm003662286 · 空间群: I-42m (#121)

Alexandria Database API

基础信息

化学式
Ce6InIr4
Alex-ID
agm003662286
元素数
3
位点数
11
空间群
I-42m (#121)
晶系
tetragonal
体积
284.96
ų
晶胞参数 a
7.3628
Å
晶胞参数 b
7.3628
Å
晶胞参数 c
7.3628
Å
α 角
91.14
°
β 角
119.35
°
γ 角
119.35
°

组成

元素组成（原子分数）
组成信息
化学式
Ce6InIr4
Ce
6.00 · 54.5%
In
1.00 · 9.1%
Ir
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.2293
eV/atom
形成能
-0.4467
eV/atom
校正后总能量
-78.7311
eV
原始总能量
-78.7311
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0041
eV
费米能级态密度
24.2252
总磁矩
2.3640
μB

其他信息

原型 ID

AB4C6_23_spg121

分解产物

Ce5Ir3 Ce5(In2Ir)2 CeIr

计算时间

2023-03-26 00:57:13.743409

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: agm003662286).

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 agm003662286
data_agm003662286
_cell_length_a     7.36282
_cell_length_b     7.36282
_cell_length_c     7.36282
_cell_angle_alpha  91.13520
_cell_angle_beta   119.34677
_cell_angle_gamma  119.34677
_cell_volume       284.96499
_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
  Ce1 Ce 1.00000 0.87388 0.55354 1.00000
  Ce2 Ce 1.00000 0.55354 0.87388 1.00000
  Ce3 Ce 0.67966 0.12612 0.12612 1.00000
  Ce4 Ce 0.50000 0.00000 0.50000 1.00000
  Ce5 Ce 0.32034 0.44646 0.44646 1.00000
  Ce6 Ce 0.50000 0.50000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 1.00000 0.23904 0.61776 1.00000
  Ir2 Ir 0.62128 0.38224 0.38224 1.00000
  Ir3 Ir 1.00000 0.61776 0.23904 1.00000
  Ir4 Ir 0.37872 0.76096 0.76096 1.00000
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