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Mg3Mn3Sn

Alexandria ALEX

Alex-ID: agm012867390 · 空间群: C2/m (#12)

基础信息

化学式
Mg3Mn3Sn
Alex-ID
agm012867390
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
260.19
ų
晶胞参数 a
5.7318
Å
晶胞参数 b
5.7318
Å
晶胞参数 c
16.3709
Å
α 角
74.89
°
β 角
74.89
°
γ 角
30.16
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3Mn3Sn
Mg
6.00 · 42.9%
Mn
6.00 · 42.9%
Sn
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3314
eV/atom
形成能
0.2503
eV/atom
校正后总能量
-69.0863
eV
原始总能量
-69.0863
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
12.4190
总磁矩
20.3171
μB

其他信息

原型 ID

AB3C3_34_spg12

分解产物

Mg Mn Mg2Sn

计算时间

2024-07-10 10:06:40.206879

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: agm012867390).

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 agm012867390
data_agm012867390
_cell_length_a     5.73177
_cell_length_b     5.73177
_cell_length_c     16.37087
_cell_angle_alpha  74.89082
_cell_angle_beta   74.89082
_cell_angle_gamma  30.16048
_cell_volume       260.18898
_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 0.53032 0.53032 0.36428 1.00000
  Mg2 Mg 0.46968 0.46968 0.63572 1.00000
  Mg3 Mg 0.75293 0.75293 0.79342 1.00000
  Mg4 Mg 0.24707 0.24707 0.20658 1.00000
  Mg5 Mg 0.63549 0.63549 0.06902 1.00000
  Mg6 Mg 0.36451 0.36451 0.93098 1.00000
  Mn1 Mn 0.13026 0.13026 0.48813 1.00000
  Mn2 Mn 0.86974 0.86974 0.51187 1.00000
  Mn3 Mn 0.90904 0.90904 0.07187 1.00000
  Mn4 Mn 0.09096 0.09096 0.92813 1.00000
  Mn5 Mn 0.01880 0.01880 0.78619 1.00000
  Mn6 Mn 0.98120 0.98120 0.21381 1.00000
  Sn1 Sn 0.20499 0.20499 0.63742 1.00000
  Sn2 Sn 0.79501 0.79501 0.36258 1.00000
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