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U6SbOs2

Alexandria ALEX

Alex-ID: agm005642377 · 空间群: Immm (#71)

基础信息

化学式
U6SbOs2
Alex-ID
agm005642377
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
174.94
ų
晶胞参数 a
2.9427
Å
晶胞参数 b
8.3502
Å
晶胞参数 c
8.3502
Å
α 角
60.57
°
β 角
79.85
°
γ 角
79.85
°

组成

元素组成(原子分数)
组成信息
化学式
U6SbOs2
U
6.00 · 66.7%
Sb
1.00 · 11.1%
Os
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2945
eV/atom
形成能
0.0797
eV/atom
校正后总能量
-93.5936
eV
原始总能量
-93.5936
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
19.3057
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_636_spg71

分解产物

U2Sb U2Os

计算时间

2023-07-09 08:25:30.941258

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: agm005642377).

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 agm005642377
data_agm005642377
_cell_length_a     2.94269
_cell_length_b     8.35018
_cell_length_c     8.35017
_cell_angle_alpha  60.57060
_cell_angle_beta   79.85144
_cell_angle_gamma  79.85145
_cell_volume       174.94461
_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 0.67245 0.99818 0.65692 1.00000
  U2 U 0.32755 0.00182 0.34308 1.00000
  U3 U 0.32755 0.34308 0.00182 1.00000
  U4 U 0.50000 0.66328 0.33672 1.00000
  U5 U 0.50000 0.33672 0.66328 1.00000
  U6 U 0.67245 0.65692 0.99818 1.00000
  Sb1 Sb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.84437 0.65564 0.65564 1.00000
  Os2 Os 0.15563 0.34436 0.34436 1.00000
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