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Mg2ZnSe2

Alexandria ALEX

Alex-ID: agm005507352 · 空间群: I4/mcm (#140)

基础信息

化学式
Mg2ZnSe2
Alex-ID
agm005507352
元素数
3
位点数
10
空间群
I4/mcm (#140)
晶系
tetragonal
体积
227.26
ų
晶胞参数 a
7.0014
Å
晶胞参数 b
7.0014
Å
晶胞参数 c
7.0014
Å
α 角
98.78
°
β 角
98.78
°
γ 角
134.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2ZnSe2
Mg
4.00 · 40.0%
Zn
2.00 · 20.0%
Se
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.2319
eV/atom
形成能
-0.7751
eV/atom
校正后总能量
-30.6486
eV
原始总能量
-30.6486
eV

电子结构

间接带隙
0.1000
eV
直接带隙
0.1000
eV
费米能级态密度
0.8965
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_456_spg79

分解产物

Zn MgSe

计算时间

2023-03-20 07:09:08.000493

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: agm005507352).

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 agm005507352
data_agm005507352
_cell_length_a     7.00139
_cell_length_b     7.00139
_cell_length_c     7.00139
_cell_angle_alpha  98.78188
_cell_angle_beta   98.78188
_cell_angle_gamma  133.99961
_cell_volume       227.25640
_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 0.85580 0.64420 0.50000 1.00000
  Mg2 Mg 0.14420 0.35580 0.50000 1.00000
  Mg3 Mg 0.35580 0.85580 0.21160 1.00000
  Mg4 Mg 0.64420 0.14420 0.78840 1.00000
  Zn1 Zn 0.25000 0.25000 0.00000 1.00000
  Zn2 Zn 0.75000 0.75000 0.00000 1.00000
  Se1 Se 0.64997 0.85003 0.50000 1.00000
  Se2 Se 0.35003 0.14997 0.50000 1.00000
  Se3 Se 0.14997 0.64997 0.79994 1.00000
  Se4 Se 0.85003 0.35003 0.20006 1.00000
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