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MgRe2

Alexandria ALEX

Alex-ID: agm005459177 · 空间群: C2/m (#12)

基础信息

化学式
MgRe2
Alex-ID
agm005459177
元素数
2
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
97.09
ų
晶胞参数 a
4.9769
Å
晶胞参数 b
4.9769
Å
晶胞参数 c
7.7420
Å
α 角
67.60
°
β 角
67.60
°
γ 角
33.50
°

组成

元素组成(原子分数)
组成信息
化学式
MgRe2
Mg
2.00 · 33.3%
Re
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.2539
eV/atom
形成能
0.2499
eV/atom
校正后总能量
-51.4820
eV
原始总能量
-51.4820
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1091
eV
费米能级态密度
4.2949
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_51_spg12

分解产物

Mg5Re24 Mg

计算时间

2023-03-22 21:37:57.915459

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: agm005459177).

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 agm005459177
data_agm005459177
_cell_length_a     4.97686
_cell_length_b     4.97686
_cell_length_c     7.74202
_cell_angle_alpha  67.60332
_cell_angle_beta   67.60332
_cell_angle_gamma  33.49595
_cell_volume       97.09138
_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 0.66145 0.66145 0.40481 1.00000
  Mg2 Mg 0.33855 0.33855 0.59519 1.00000
  Re1 Re 0.00537 0.00537 0.76651 1.00000
  Re2 Re 0.65616 0.65616 0.93882 1.00000
  Re3 Re 0.34384 0.34384 0.06118 1.00000
  Re4 Re 0.99463 0.99463 0.23349 1.00000
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