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Mg2ZnSe

Alexandria ALEX

Alex-ID: agm005490399 · 空间群: Cmcm (#63)

基础信息

化学式
Mg2ZnSe
Alex-ID
agm005490399
元素数
3
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
202.30
ų
晶胞参数 a
14.8534
Å
晶胞参数 b
14.8534
Å
晶胞参数 c
3.7564
Å
α 角
90.00
°
β 角
90.00
°
γ 角
165.87
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2ZnSe
Mg
4.00 · 50.0%
Zn
2.00 · 25.0%
Se
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.4915
eV/atom
形成能
-0.1932
eV/atom
校正后总能量
-17.4613
eV
原始总能量
-17.4613
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1041
eV
费米能级态密度
1.8216
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_7214_spg63

分解产物

MgZn MgSe

计算时间

2023-03-19 01:29:33.078406

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: agm005490399).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005490399
data_agm005490399
_cell_length_a     14.85343
_cell_length_b     14.85343
_cell_length_c     3.75636
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  165.87087
_cell_volume       202.30348
_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 0.44745 0.55255 0.75000 1.00000
  Mg2 Mg 0.55255 0.44745 0.25000 1.00000
  Mg3 Mg 0.72256 0.27744 0.75000 1.00000
  Mg4 Mg 0.27744 0.72256 0.25000 1.00000
  Zn1 Zn 0.34823 0.65177 0.75000 1.00000
  Zn2 Zn 0.65177 0.34823 0.25000 1.00000
  Se1 Se 0.06144 0.93856 0.75000 1.00000
  Se2 Se 0.93856 0.06144 0.25000 1.00000
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