U2Sn2AsRu4

Alexandria ALEX

Alex-ID: agm004567445 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

U2Sn2AsRu4

Alex-ID

agm004567445

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

178.53

Å³

晶胞参数 a

6.3227

晶胞参数 b

6.3227

晶胞参数 c

6.3227

α 角

89.87

β 角

120.07

γ 角

120.07

组成

元素组成（原子分数）

组成信息

化学式

U2Sn2AsRu4

2.00 · 22.2%

1.00 · 11.1%

4.00 · 44.4%

能量与稳定性

凸包上方能量

0.4270

eV/atom

形成能

0.0231

eV/atom

校正后总能量

-72.1267

原始总能量

-72.1267

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.0896

总磁矩

-0.0014

μB

其他信息

原型 ID

AB2C2D4_166_spg139

分解产物

U4As6Ru7 Sn7Ru3 U2SnRu5 U3As4

计算时间

2022-06-19 10:07:24.508147

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: agm004567445).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004567445
data_agm004567445
_cell_length_a     6.32272
_cell_length_b     6.32272
_cell_length_c     6.32272
_cell_angle_alpha  89.87235
_cell_angle_beta   120.07373
_cell_angle_gamma  120.07373
_cell_volume       178.53031
_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 1.00000 0.69030 0.69030 1.00000
  U2 U 0.00000 0.30970 0.30970 1.00000
  Sn1 Sn 0.50000 0.75000 0.25000 1.00000
  Sn2 Sn 0.50000 0.25000 0.75000 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.72472 0.27528 1.00000
  Ru2 Ru 0.44944 0.72472 0.72472 1.00000
  Ru3 Ru 0.00000 0.27528 0.72472 1.00000
  Ru4 Ru 0.55056 0.27528 0.27528 1.00000

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