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U2MnSi5Os2

Alexandria ALEX

Alex-ID: agm044105745 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
U2MnSi5Os2
Alex-ID
agm044105745
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
321.20
ų
晶胞参数 a
8.0738
Å
晶胞参数 b
8.0738
Å
晶胞参数 c
5.6078
Å
α 角
70.98
°
β 角
109.02
°
γ 角
86.68
°

组成

元素组成（原子分数）
组成信息
化学式
U2MnSi5Os2
U
4.00 · 20.0%
Mn
2.00 · 10.0%
Si
10.00 · 50.0%
Os
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0074
eV/atom
形成能
-0.4873
eV/atom
校正后总能量
-172.3866
eV
原始总能量
-172.3866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0030
eV
费米能级态密度
25.7096
总磁矩
4.7695
μB

其他信息

原型 ID

AB2C2D5_56_spg15

分解产物

U2Mn3Si5 U2Si5Os3

计算时间

2025-03-25 10:28:20.003500

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: agm044105745).

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 agm044105745
data_agm044105745
_cell_length_a     8.07382
_cell_length_b     8.07382
_cell_length_c     5.60783
_cell_angle_alpha  70.98449
_cell_angle_beta   109.01551
_cell_angle_gamma  86.68421
_cell_volume       321.20053
_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 0.86980 0.40229 0.74120 1.00000
  U2 U 0.40229 0.86980 0.75880 1.00000
  U3 U 0.13020 0.59771 0.25880 1.00000
  U4 U 0.59771 0.13020 0.24120 1.00000
  Mn1 Mn 0.00005 0.00005 0.75000 1.00000
  Mn2 Mn 0.99995 0.99995 0.25000 1.00000
  Si1 Si 0.06468 0.74416 0.66193 1.00000
  Si2 Si 0.74416 0.06468 0.83807 1.00000
  Si3 Si 0.93532 0.25584 0.33807 1.00000
  Si4 Si 0.25584 0.93532 0.16193 1.00000
  Si5 Si 0.51488 0.51488 0.75000 1.00000
  Si6 Si 0.48512 0.48512 0.25000 1.00000
  Si7 Si 0.19924 0.19924 0.75000 1.00000
  Si8 Si 0.80076 0.80076 0.25000 1.00000
  Si9 Si 0.78120 0.78120 0.75000 1.00000
  Si10 Si 0.21880 0.21880 0.25000 1.00000
  Os1 Os 0.24992 0.45714 0.86089 1.00000
  Os2 Os 0.45714 0.24992 0.63911 1.00000
  Os3 Os 0.75008 0.54286 0.13911 1.00000
  Os4 Os 0.54286 0.75008 0.36089 1.00000
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