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MgReSe2

Alexandria ALEX

Alex-ID: agm003945926 · 空间群: C2/m (#12)

基础信息

化学式
MgReSe2
Alex-ID
agm003945926
元素数
3
位点数
4
空间群
C2/m (#12)
晶系
monoclinic
体积
78.38
ų
晶胞参数 a
5.0369
Å
晶胞参数 b
6.1375
Å
晶胞参数 c
3.5220
Å
α 角
88.37
°
β 角
70.60
°
γ 角
126.82
°

组成

元素组成(原子分数)
组成信息
化学式
MgReSe2
Mg
1.00 · 25.0%
Re
1.00 · 25.0%
Se
2.00 · 50.0%

能量与稳定性

凸包上方能量
1.1593
eV/atom
形成能
0.3801
eV/atom
校正后总能量
-19.5036
eV
原始总能量
-19.5036
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0169
eV
费米能级态密度
3.2617
总磁矩
0.7855
μB

其他信息

原型 ID

ABC2_7249_spg12

分解产物

ReSe2 Re MgSe

计算时间

2023-03-12 23:44:38.192922

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: agm003945926).

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 agm003945926
data_agm003945926
_cell_length_a     5.03687
_cell_length_b     6.13748
_cell_length_c     3.52196
_cell_angle_alpha  88.36529
_cell_angle_beta   70.59538
_cell_angle_gamma  126.81850
_cell_volume       78.38406
_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 0.50000 0.50000 0.00000 1.00000
  Re1 Re 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
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