Ce3Zn3CuIr2

Alexandria ALEX

Alex-ID: agm031702007 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式

Ce3Zn3CuIr2

Alex-ID

agm031702007

元素数

位点数

空间群

P-62m (#189)

晶系

hexagonal

体积

176.89

Å³

晶胞参数 a

7.2230

晶胞参数 b

7.2230

晶胞参数 c

3.9150

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Ce3Zn3CuIr2

3.00 · 33.3%

1.00 · 11.1%

2.00 · 22.2%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5535

eV/atom

校正后总能量

-48.5000

原始总能量

-48.5000

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.9922

总磁矩

-0.0010

μB

其他信息

原型 ID

AB2C3D3_28_spg189

分解产物

Ce3Zn3CuIr2

计算时间

2024-12-17 13:09:06

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: agm031702007).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm031702007
data_agm031702007
_cell_length_a     7.22298
_cell_length_b     7.22298
_cell_length_c     3.91503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       176.88819
_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 0.00000 0.57997 0.50000 1.00000
  Ce2 Ce 0.57997 0.00000 0.50000 1.00000
  Ce3 Ce 0.42003 0.42003 0.50000 1.00000
  Zn1 Zn 0.76438 0.76438 0.00000 1.00000
  Zn2 Zn 0.23562 0.00000 0.00000 1.00000
  Zn3 Zn 0.00000 0.23562 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.50000 1.00000
  Ir1 Ir 0.33333 0.66667 0.00000 1.00000
  Ir2 Ir 0.66667 0.33333 0.00000 1.00000

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