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U2Sb

Alexandria ALEX

Alex-ID: agm008106938 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
U2Sb
Alex-ID
agm008106938
元素数
2
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
275.73
ų
晶胞参数 a
4.9855
Å
晶胞参数 b
6.1134
Å
晶胞参数 c
9.0469
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
U2Sb
U
8.00 · 66.7%
Sb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0571
eV/atom
形成能
-0.2243
eV/atom
校正后总能量
-109.4866
eV
原始总能量
-109.4866
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
29.9900
总磁矩
4.2963
μB

其他信息

原型 ID

AB2_75_spg62

分解产物

U2Sb

计算时间

2024-07-13 08:26:08.782587

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: agm008106938).

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 agm008106938
data_agm008106938
_cell_length_a     4.98550
_cell_length_b     6.11336
_cell_length_c     9.04689
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       275.73261
_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 0.75000 0.13594 0.76600 1.00000
  U2 U 0.25000 0.36406 0.26600 1.00000
  U3 U 0.75000 0.63594 0.73400 1.00000
  U4 U 0.25000 0.86406 0.23400 1.00000
  U5 U 0.75000 0.09981 0.49336 1.00000
  U6 U 0.25000 0.40019 0.99336 1.00000
  U7 U 0.75000 0.59981 0.00664 1.00000
  U8 U 0.25000 0.90019 0.50664 1.00000
  Sb1 Sb 0.75000 0.62104 0.37718 1.00000
  Sb2 Sb 0.25000 0.87896 0.87718 1.00000
  Sb3 Sb 0.75000 0.12104 0.12282 1.00000
  Sb4 Sb 0.25000 0.37896 0.62282 1.00000
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