Ce(Zn3Ni)3

Alexandria ALEX

Alex-ID: agm006019072 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ce(Zn3Ni)3

Alex-ID

agm006019072

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

193.87

Å³

晶胞参数 a

4.9925

晶胞参数 b

6.7144

晶胞参数 c

6.7215

α 角

81.98

β 角

68.20

γ 角

67.93

组成

元素组成（原子分数）

组成信息

化学式

Ce(Zn3Ni)3

1.00 · 7.7%

9.00 · 69.2%

3.00 · 23.1%

能量与稳定性

凸包上方能量

0.0267

eV/atom

形成能

-0.2347

eV/atom

校正后总能量

-37.8408

原始总能量

-37.8408

电子结构

间接带隙

0.0000

直接带隙

0.0006

费米能级态密度

11.5015

总磁矩

0.7423

μB

其他信息

原型 ID

AB3C9_17_spg12

分解产物

Ce(Zn2Ni)2 CeZn9Ni2 ZnNi

计算时间

2023-08-10 04:58:04.659046

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: agm006019072).

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 agm006019072
data_agm006019072
_cell_length_a     4.99249
_cell_length_b     6.71438
_cell_length_c     6.72148
_cell_angle_alpha  81.97858
_cell_angle_beta   68.19903
_cell_angle_gamma  67.92999
_cell_volume       193.87037
_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 0.00000 0.00000 1.00000
  Zn1 Zn 0.72022 0.78130 0.77236 1.00000
  Zn2 Zn 0.27978 0.21870 0.22764 1.00000
  Zn3 Zn 0.50742 0.21870 0.77236 1.00000
  Zn4 Zn 0.49258 0.78130 0.22764 1.00000
  Zn5 Zn 0.64125 0.33985 0.35390 1.00000
  Zn6 Zn 0.35875 0.66015 0.64610 1.00000
  Zn7 Zn 0.00484 0.66015 0.35390 1.00000
  Zn8 Zn 0.99516 0.33985 0.64610 1.00000
  Zn9 Zn 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.00000 0.00000 0.50000 1.00000
  Ni3 Ni 0.50000 0.00000 0.50000 1.00000

获取直接链接