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Zn3Re4

Alexandria ALEX

Alex-ID: agm005486704 · 空间群: I4/mmm (#139)

基础信息

化学式
Zn3Re4
Alex-ID
agm005486704
元素数
2
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
103.76
ų
晶胞参数 a
11.5184
Å
晶胞参数 b
11.5184
Å
晶胞参数 c
11.5184
Å
α 角
164.89
°
β 角
164.89
°
γ 角
21.43
°

组成

元素组成(原子分数)
组成信息
化学式
Zn3Re4
Zn
3.00 · 42.9%
Re
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1078
eV/atom
形成能
0.1078
eV/atom
校正后总能量
-52.8727
eV
原始总能量
-52.8727
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
1.9861
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4_17_spg139

分解产物

Re Zn

计算时间

2023-03-18 03:54:35.037244

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: agm005486704).

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 agm005486704
data_agm005486704
_cell_length_a     11.51837
_cell_length_b     11.51837
_cell_length_c     11.51837
_cell_angle_alpha  164.89440
_cell_angle_beta   164.89440
_cell_angle_gamma  21.42535
_cell_volume       103.76495
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.28474 0.28474 0.00000 1.00000
  Zn3 Zn 0.71526 0.71526 0.00000 1.00000
  Re1 Re 0.13799 0.13799 0.00000 1.00000
  Re2 Re 0.42594 0.42594 0.00000 1.00000
  Re3 Re 0.57406 0.57406 0.00000 1.00000
  Re4 Re 0.86201 0.86201 0.00000 1.00000
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