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Ce(Mg2Zn)4

Alexandria ALEX

Alex-ID: agm006078024 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ce(Mg2Zn)4
Alex-ID
agm006078024
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
264.86
ų
晶胞参数 a
5.6006
Å
晶胞参数 b
7.4251
Å
晶胞参数 c
7.4251
Å
α 角
81.82
°
β 角
67.84
°
γ 角
67.84
°

组成

元素组成（原子分数）
组成信息
化学式
Ce(Mg2Zn)4
Ce
1.00 · 7.7%
Mg
8.00 · 61.5%
Zn
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-0.1152
eV/atom
校正后总能量
-25.3015
eV
原始总能量
-25.3015
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0006
eV
费米能级态密度
11.5981
总磁矩
0.9226
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Mg2Zn CeMgZn2 Mg

计算时间

2023-08-30 13:50:33.649224

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: agm006078024).

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 agm006078024
data_agm006078024
_cell_length_a     5.60055
_cell_length_b     7.42514
_cell_length_c     7.42514
_cell_angle_alpha  81.82306
_cell_angle_beta   67.84368
_cell_angle_gamma  67.84369
_cell_volume       264.85642
_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
  Mg1 Mg 1.00000 0.34589 0.65411 1.00000
  Mg2 Mg 0.00000 0.65411 0.34589 1.00000
  Mg3 Mg 0.34589 0.65411 0.65411 1.00000
  Mg4 Mg 0.65411 0.34589 0.34589 1.00000
  Mg5 Mg 0.50000 0.78495 0.21505 1.00000
  Mg6 Mg 0.50000 0.21505 0.78495 1.00000
  Mg7 Mg 0.28495 0.21505 0.21505 1.00000
  Mg8 Mg 0.71505 0.78495 0.78495 1.00000
  Zn1 Zn 0.00000 0.00000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.50000 0.50000 0.00000 1.00000
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