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Mg2Se3

Alexandria ALEX

Alex-ID: agm002220009 · 空间群: C2/c (#15)

基础信息

化学式
Mg2Se3
Alex-ID
agm002220009
元素数
2
位点数
10
空间群
C2/c (#15)
晶系
monoclinic
体积
252.21
ų
晶胞参数 a
6.7443
Å
晶胞参数 b
7.3960
Å
晶胞参数 c
6.7952
Å
α 角
65.69
°
β 角
66.22
°
γ 角
57.14
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Se3
Mg
4.00 · 40.0%
Se
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1212
eV/atom
形成能
-0.8858
eV/atom
校正后总能量
-36.1804
eV
原始总能量
-36.1804
eV

电子结构

间接带隙
1.0833
eV
直接带隙
1.2251
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3_330_spg15

分解产物

MgSe Se

计算时间

2018-07-11 18:46:16

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: agm002220009).

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 agm002220009
data_agm002220009
_cell_length_a     6.74427
_cell_length_b     7.39599
_cell_length_c     6.79521
_cell_angle_alpha  65.69258
_cell_angle_beta   66.22446
_cell_angle_gamma  57.13627
_cell_volume       252.20812
_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 0.37890 0.39623 0.92704 1.00000
  Mg2 Mg 0.20095 0.07434 0.60301 1.00000
  Mg3 Mg 0.79904 0.92567 0.39699 1.00000
  Mg4 Mg 0.62109 0.60378 0.07296 1.00000
  Se1 Se 0.77753 0.05954 0.74965 1.00000
  Se2 Se 0.08681 0.25043 0.94038 1.00000
  Se3 Se 0.56942 0.68045 0.68017 1.00000
  Se4 Se 0.43057 0.31956 0.31983 1.00000
  Se5 Se 0.91319 0.74958 0.05962 1.00000
  Se6 Se 0.22246 0.94047 0.25035 1.00000
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