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U8Sn6Pd

Alexandria ALEX

Alex-ID: agm072116397 · 空间群: P1 (#1)

基础信息

化学式
U8Sn6Pd
Alex-ID
agm072116397
元素数
3
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
364.36
ų
晶胞参数 a
6.5627
Å
晶胞参数 b
7.6787
Å
晶胞参数 c
7.9828
Å
α 角
73.11
°
β 角
74.50
°
γ 角
75.51
°

组成

元素组成(原子分数)
组成信息
化学式
U8Sn6Pd
U
8.00 · 53.3%
Sn
6.00 · 40.0%
Pd
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.1831
eV/atom
形成能
-0.0129
eV/atom
校正后总能量
-119.7092
eV
原始总能量
-119.7092
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
29.4689
总磁矩
1.5171
μB

其他信息

原型 ID

AB6C8_73_spg148

分解产物

USnPd USn3 U2Sn

计算时间

2024-10-02 04:47:53.372264

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: agm072116397).

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 agm072116397
data_agm072116397
_cell_length_a     6.56268
_cell_length_b     7.67867
_cell_length_c     7.98281
_cell_angle_alpha  73.10938
_cell_angle_beta   74.49760
_cell_angle_gamma  75.50549
_cell_volume       364.35868
_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 0.20988 0.85136 0.14655 1.00000
  U2 U 0.62515 0.32552 0.59509 1.00000
  U3 U 0.37327 0.14011 0.01416 1.00000
  U4 U 0.38747 0.77496 0.41288 1.00000
  U5 U 0.04986 0.96723 0.57580 1.00000
  U6 U 0.48117 0.03145 0.73050 1.00000
  U7 U 0.25509 0.47484 0.54677 1.00000
  U8 U 0.87336 0.04401 0.30238 1.00000
  Sn1 Sn 0.79433 0.83044 0.01262 1.00000
  Sn2 Sn 0.32519 0.62135 0.84875 1.00000
  Sn3 Sn 0.03943 0.42363 0.25644 1.00000
  Sn4 Sn 0.95166 0.21985 0.86511 1.00000
  Sn5 Sn 0.59745 0.47211 0.15762 1.00000
  Sn6 Sn 0.78170 0.67439 0.60529 1.00000
  Pd1 Pd 0.42394 0.16761 0.35487 1.00000
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