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Mg(CuSe)2

Alexandria ALEX

Alex-ID: agm005407076 · 空间群: Immm (#71)

基础信息

化学式
Mg(CuSe)2
Alex-ID
agm005407076
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
90.09
ų
晶胞参数 a
5.0803
Å
晶胞参数 b
5.0803
Å
晶胞参数 c
5.0803
Å
α 角
122.78
°
β 角
120.71
°
γ 角
87.01
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(CuSe)2
Mg
1.00 · 20.0%
Cu
2.00 · 40.0%
Se
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.5220
eV/atom
形成能
-0.0310
eV/atom
校正后总能量
-17.0507
eV
原始总能量
-17.0507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0559
eV
费米能级态密度
2.1213
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_315_spg71

分解产物

Cu3Se2 Cu MgSe

计算时间

2023-03-17 17:30:18.880328

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: agm005407076).

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 agm005407076
data_agm005407076
_cell_length_a     5.08027
_cell_length_b     5.08027
_cell_length_c     5.08027
_cell_angle_alpha  122.78013
_cell_angle_beta   120.71158
_cell_angle_gamma  87.01162
_cell_volume       90.09470
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.74780 0.50000 0.24780 1.00000
  Cu2 Cu 0.25220 0.50000 0.75220 1.00000
  Se1 Se 0.29240 0.79240 0.50000 1.00000
  Se2 Se 0.70760 0.20760 0.50000 1.00000
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