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Sm2USb3

Alexandria ALEX

Alex-ID: agm005759942 · 空间群: I4/mmm (#139)

基础信息

化学式
Sm2USb3
Alex-ID
agm005759942
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
185.45
ų
晶胞参数 a
4.4423
Å
晶胞参数 b
4.4423
Å
晶胞参数 c
9.9093
Å
α 角
102.98
°
β 角
102.97
°
γ 角
89.90
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2USb3
Sm
2.00 · 33.3%
U
1.00 · 16.7%
Sb
3.00 · 50.0%

能量与稳定性

凸包上方能量
0.0469
eV/atom
形成能
-0.8384
eV/atom
校正后总能量
-38.1327
eV
原始总能量
-38.1327
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
6.0000
总磁矩
2.6377
μB

其他信息

原型 ID

AB2C3_103_spg139

分解产物

U2Sb U4Sb5 SmSb

计算时间

2023-08-24 17:33:15.359895

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: agm005759942).

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 agm005759942
data_agm005759942
_cell_length_a     4.44234
_cell_length_b     4.44231
_cell_length_c     9.90927
_cell_angle_alpha  102.97598
_cell_angle_beta   102.97453
_cell_angle_gamma  89.90201
_cell_volume       185.44908
_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
  Sm1 Sm 0.10194 0.10315 0.20921 1.00000
  Sm2 Sm 0.76670 0.76792 0.53871 1.00000
  U1 U 0.43405 0.43596 0.87395 1.00000
  Sb1 Sb 0.93405 0.93598 0.87396 1.00000
  Sb2 Sb 0.26977 0.27102 0.54488 1.00000
  Sb3 Sb 0.59885 0.60009 0.20305 1.00000
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