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Mg4Zn2Se

Alexandria ALEX

Alex-ID: agm005486176 · 空间群: I4/mmm (#139)

基础信息

化学式
Mg4Zn2Se
Alex-ID
agm005486176
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
153.03
ų
晶胞参数 a
5.8456
Å
晶胞参数 b
5.8456
Å
晶胞参数 c
5.8456
Å
α 角
107.24
°
β 角
107.24
°
γ 角
114.03
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4Zn2Se
Mg
4.00 · 57.1%
Zn
2.00 · 28.6%
Se
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.3044
eV/atom
形成能
-0.1188
eV/atom
校正后总能量
-13.2567
eV
原始总能量
-13.2567
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
2.3258
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_1148_spg71

分解产物

Mg2Zn MgZn MgSe

计算时间

2023-03-17 23:40:29.030658

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: agm005486176).

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 agm005486176
data_agm005486176
_cell_length_a     5.84557
_cell_length_b     5.84557
_cell_length_c     5.84557
_cell_angle_alpha  107.24112
_cell_angle_beta   107.24112
_cell_angle_gamma  114.02987
_cell_volume       153.02956
_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
  Mg1 Mg 0.73104 0.73104 0.46207 1.00000
  Mg2 Mg 0.26896 0.26896 0.53793 1.00000
  Mg3 Mg 0.26896 0.73104 0.00000 1.00000
  Mg4 Mg 0.73104 0.26896 0.00000 1.00000
  Zn1 Zn 0.25000 0.75000 0.50000 1.00000
  Zn2 Zn 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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