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MgCuSe2

Alexandria ALEX

Alex-ID: agm005498124 · 空间群: Pmmn (#59)

基础信息

化学式
MgCuSe2
Alex-ID
agm005498124
元素数
3
位点数
8
空间群
Pmmn (#59)
晶系
orthorhombic
体积
161.96
ų
晶胞参数 a
3.6392
Å
晶胞参数 b
4.8712
Å
晶胞参数 c
9.1361
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
MgCuSe2
Mg
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.2826
eV/atom
形成能
-0.4026
eV/atom
校正后总能量
-28.6921
eV
原始总能量
-28.6921
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9356
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_130_spg59

分解产物

CuSe MgSe

计算时间

2023-03-19 01:45:02.718537

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: agm005498124).

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 agm005498124
data_agm005498124
_cell_length_a     3.63915
_cell_length_b     4.87122
_cell_length_c     9.13610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       161.95644
_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 0.50000 0.33982 1.00000
  Mg2 Mg 0.50000 0.00000 0.66018 1.00000
  Cu1 Cu 0.50000 0.00000 0.10043 1.00000
  Cu2 Cu 0.00000 0.50000 0.89957 1.00000
  Se1 Se 0.50000 0.50000 0.09580 1.00000
  Se2 Se 0.00000 0.00000 0.90420 1.00000
  Se3 Se 0.50000 0.00000 0.36823 1.00000
  Se4 Se 0.00000 0.50000 0.63177 1.00000
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