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Mn2AlNi5Ge2

Alexandria ALEX

Alex-ID: agm005130029 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Mn2AlNi5Ge2
Alex-ID
agm005130029
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
257.90
ų
晶胞参数 a
3.6117
Å
晶胞参数 b
8.4502
Å
晶胞参数 c
8.4502
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
Mn2AlNi5Ge2
Mn
4.00 · 20.0%
Al
2.00 · 10.0%
Ni
10.00 · 50.0%
Ge
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1561
eV/atom
形成能
-0.1745
eV/atom
校正后总能量
-123.9683
eV
原始总能量
-123.9683
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
15.1431
总磁矩
15.1437
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Mn3Ni5 Al3Ni5 Ni3Ge MnNiGe

计算时间

2022-07-14 12:28:23.505459

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: agm005130029).

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 agm005130029
data_agm005130029
_cell_length_a     3.61174
_cell_length_b     8.45016
_cell_length_c     8.45016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.89707
_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
  Mn1 Mn 0.00000 0.66958 0.16958 1.00000
  Mn2 Mn 0.00000 0.33042 0.83042 1.00000
  Mn3 Mn 0.00000 0.16958 0.33042 1.00000
  Mn4 Mn 0.00000 0.83042 0.66958 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.50000 0.19864 0.06962 1.00000
  Ni2 Ni 0.50000 0.80136 0.93038 1.00000
  Ni3 Ni 0.50000 0.06962 0.80136 1.00000
  Ni4 Ni 0.50000 0.69864 0.43038 1.00000
  Ni5 Ni 0.50000 0.93038 0.19864 1.00000
  Ni6 Ni 0.50000 0.30136 0.56962 1.00000
  Ni7 Ni 0.50000 0.56962 0.69864 1.00000
  Ni8 Ni 0.50000 0.43038 0.30136 1.00000
  Ni9 Ni 0.50000 0.50000 0.00000 1.00000
  Ni10 Ni 0.50000 0.00000 0.50000 1.00000
  Ge1 Ge 0.00000 0.12921 0.62921 1.00000
  Ge2 Ge 0.00000 0.87079 0.37079 1.00000
  Ge3 Ge 0.00000 0.62921 0.87079 1.00000
  Ge4 Ge 0.00000 0.37079 0.12921 1.00000
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