U2SnIr2

Alexandria ALEX

Alex-ID: agm003206830 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

U2SnIr2

Alex-ID

agm003206830

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

208.86

Å³

晶胞参数 a

7.6877

晶胞参数 b

7.6877

晶胞参数 c

3.5339

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

U2SnIr2

4.00 · 40.0%

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5165

eV/atom

校正后总能量

-93.7675

原始总能量

-93.7675

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

21.3339

总磁矩

4.7749

μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

U2SnIr2

计算时间

2021-12-03 23:33:43.948208

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: agm003206830).

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 agm003206830
data_agm003206830
_cell_length_a     7.68775
_cell_length_b     7.68775
_cell_length_c     3.53390
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       208.85847
_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 0.16798 0.33202 0.00000 1.00000
  U2 U 0.83202 0.66798 0.00000 1.00000
  U3 U 0.66798 0.16798 0.00000 1.00000
  U4 U 0.33202 0.83202 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Ir1 Ir 0.36523 0.13477 0.50000 1.00000
  Ir2 Ir 0.63477 0.86523 0.50000 1.00000
  Ir3 Ir 0.86523 0.36523 0.50000 1.00000
  Ir4 Ir 0.13477 0.63477 0.50000 1.00000

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