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SrSm4U5

Alexandria ALEX

Alex-ID: agm012933151 · 空间群: C2/m (#12)

基础信息

化学式
SrSm4U5
Alex-ID
agm012933151
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
287.75
ų
晶胞参数 a
8.3204
Å
晶胞参数 b
8.3204
Å
晶胞参数 c
12.9208
Å
α 角
48.96
°
β 角
48.96
°
γ 角
25.80
°

组成

元素组成(原子分数)
组成信息
化学式
SrSm4U5
Sr
1.00 · 10.0%
Sm
4.00 · 40.0%
U
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.3694
eV/atom
形成能
0.3694
eV/atom
校正后总能量
-73.3306
eV
原始总能量
-73.3306
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
21.8207
总磁矩
3.6223
μB

其他信息

原型 ID

AB4C5_474_spg12

分解产物

Sr Sm U

计算时间

2024-07-13 22:18:33.941999

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: agm012933151).

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 agm012933151
data_agm012933151
_cell_length_a     8.32036
_cell_length_b     8.32036
_cell_length_c     12.92082
_cell_angle_alpha  48.96027
_cell_angle_beta   48.96027
_cell_angle_gamma  25.80075
_cell_volume       287.75000
_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
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Sm1 Sm 0.24187 0.24187 0.89289 1.00000
  Sm2 Sm 0.00616 0.00616 0.27016 1.00000
  Sm3 Sm 0.75813 0.75813 0.10711 1.00000
  Sm4 Sm 0.99384 0.99384 0.72984 1.00000
  U1 U 0.74446 0.74446 0.42717 1.00000
  U2 U 0.83645 0.83645 0.62685 1.00000
  U3 U 0.16355 0.16355 0.37315 1.00000
  U4 U 0.50000 0.50000 0.50000 1.00000
  U5 U 0.25554 0.25554 0.57283 1.00000
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