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U6Mn4Fe3SiNi

Alexandria ALEX

Alex-ID: agm010631902 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
U6Mn4Fe3SiNi
Alex-ID
agm010631902
元素数
5
位点数
15
空间群
P-6m2 (#187)
晶系
hexagonal
体积
250.57
ų
晶胞参数 a
8.5655
Å
晶胞参数 b
8.5655
Å
晶胞参数 c
3.9436
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
U6Mn4Fe3SiNi
U
6.00 · 40.0%
Mn
4.00 · 26.7%
Fe
3.00 · 20.0%
Si
1.00 · 6.7%
Ni
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.3551
eV/atom
形成能
0.1338
eV/atom
校正后总能量
-138.9952
eV
原始总能量
-138.9952
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
33.1139
总磁矩
15.9474
μB

其他信息

原型 ID

ABC3D4E6_5_spg187

分解产物

U2MnFe2 UMn U2Fe3Si UMn2Si U2MnNi

计算时间

2024-07-13 16:34:49.943841

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: agm010631902).

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 agm010631902
data_agm010631902
_cell_length_a     8.56554
_cell_length_b     8.56554
_cell_length_c     3.94357
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       250.57034
_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
  U1 U 0.69866 0.84933 0.50000 1.00000
  U2 U 0.15067 0.84933 0.50000 1.00000
  U3 U 0.15067 0.30134 0.50000 1.00000
  U4 U 0.38549 0.19275 0.00000 1.00000
  U5 U 0.80725 0.19275 0.00000 1.00000
  U6 U 0.80725 0.61451 0.00000 1.00000
  Mn1 Mn 0.33333 0.66667 0.50000 1.00000
  Mn2 Mn 0.98196 0.49098 0.50000 1.00000
  Mn3 Mn 0.50902 0.49098 0.50000 1.00000
  Mn4 Mn 0.50902 0.01804 0.50000 1.00000
  Fe1 Fe 0.13835 0.56917 0.00000 1.00000
  Fe2 Fe 0.43083 0.56917 0.00000 1.00000
  Fe3 Fe 0.43083 0.86165 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.66667 0.33333 0.50000 1.00000
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