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Ce7(IrOs)2

Alexandria ALEX

Alex-ID: agm003324745 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Ce7(IrOs)2
Alex-ID
agm003324745
元素数
3
位点数
11
空间群
Cmmm (#65)
晶系
orthorhombic
体积
274.55
ų
晶胞参数 a
6.5582
Å
晶胞参数 b
6.6856
Å
晶胞参数 c
6.5582
Å
α 角
90.00
°
β 角
107.29
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ce7(IrOs)2
Ce
7.00 · 63.6%
Ir
2.00 · 18.2%
Os
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2047
eV/atom
形成能
-0.2061
eV/atom
校正后总能量
-83.9861
eV
原始总能量
-83.9861
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
27.3200
总磁矩
-1.2821
μB

其他信息

原型 ID

A2B2C7_243_spg65

分解产物

Ce5Ir3 Ce7Os3 CeIr

计算时间

2022-01-24 17:27:19.858391

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: agm003324745).

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 agm003324745
data_agm003324745
_cell_length_a     6.55823
_cell_length_b     6.68556
_cell_length_c     6.55823
_cell_angle_alpha  89.99991
_cell_angle_beta   107.29458
_cell_angle_gamma  90.00009
_cell_volume       274.54826
_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 0.99991 0.29137 0.50021 1.00000
  Ce2 Ce 0.50021 0.70863 0.99991 1.00000
  Ce3 Ce 0.00009 0.70863 0.49979 1.00000
  Ce4 Ce 0.49979 0.29137 0.00009 1.00000
  Ce5 Ce 0.00000 0.00000 0.00000 1.00000
  Ce6 Ce 0.50016 0.70758 0.49984 1.00000
  Ce7 Ce 0.49984 0.29242 0.50016 1.00000
  Ir1 Ir 0.70922 0.99983 0.29078 1.00000
  Ir2 Ir 0.29078 0.00017 0.70922 1.00000
  Os1 Os 0.83948 0.50000 0.83948 1.00000
  Os2 Os 0.16052 0.50000 0.16052 1.00000
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