Ce(Zn2Pd)4

Alexandria ALEX

Alex-ID: agm003672273 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

Ce(Zn2Pd)4

Alex-ID

agm003672273

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

214.23

Å³

晶胞参数 a

5.4667

晶胞参数 b

6.8308

晶胞参数 c

6.8308

α 角

80.79

β 角

66.41

γ 角

66.41

组成

元素组成（原子分数）

组成信息

化学式

Ce(Zn2Pd)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.0526

eV/atom

形成能

-0.4110

eV/atom

校正后总能量

-42.2741

原始总能量

-42.2741

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.1264

总磁矩

1.0045

μB

其他信息

原型 ID

AB4C8_67_spg139

分解产物

Ce(Zn2Pd)2 Zn2Pd

计算时间

2022-04-21 08:53:40.096023

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: agm003672273).

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 agm003672273
data_agm003672273
_cell_length_a     5.46672
_cell_length_b     6.83081
_cell_length_c     6.83081
_cell_angle_alpha  80.78606
_cell_angle_beta   66.41233
_cell_angle_gamma  66.41233
_cell_volume       214.23361
_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 1.00000 0.35011 0.64989 1.00000
  Zn2 Zn 0.00000 0.64989 0.35011 1.00000
  Zn3 Zn 0.35011 0.64989 0.64989 1.00000
  Zn4 Zn 0.64989 0.35011 0.35011 1.00000
  Zn5 Zn 0.50000 0.78208 0.21792 1.00000
  Zn6 Zn 0.50000 0.21792 0.78208 1.00000
  Zn7 Zn 0.28208 0.21792 0.21792 1.00000
  Zn8 Zn 0.71792 0.78208 0.78208 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.00000 1.00000
  Pd4 Pd 0.50000 0.50000 0.00000 1.00000

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