U2SbAu3

Alexandria ALEX

Alex-ID: agm033558037 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

U2SbAu3

Alex-ID

agm033558037

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

258.41

Å³

晶胞参数 a

9.9692

晶胞参数 b

9.1578

晶胞参数 c

5.8026

α 角

80.17

β 角

64.84

γ 角

34.99

组成

元素组成（原子分数）

组成信息

化学式

U2SbAu3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2801

eV/atom

校正后总能量

-76.4232

原始总能量

-76.4232

电子结构

间接带隙

0.0000

直接带隙

0.0103

费米能级态密度

15.7331

总磁矩

11.7631

μB

其他信息

原型 ID

AB2C3_452_spg2

分解产物

U2SbAu3

计算时间

2024-10-16 01:22:17.415807

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: agm033558037).

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 agm033558037
data_agm033558037
_cell_length_a     9.96918
_cell_length_b     9.15783
_cell_length_c     5.80259
_cell_angle_alpha  80.16617
_cell_angle_beta   64.83911
_cell_angle_gamma  34.99471
_cell_volume       258.41027
_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 0.25000 0.25000 0.25000 1.00000
  U2 U 0.23260 0.76740 0.76740 1.00000
  U3 U 0.75000 0.75000 0.75000 1.00000
  U4 U 0.76740 0.23260 0.23260 1.00000
  Sb1 Sb 0.33637 0.33637 0.66363 1.00000
  Sb2 Sb 0.66363 0.66363 0.33637 1.00000
  Au1 Au 0.16646 0.67036 0.32964 1.00000
  Au2 Au 0.32964 0.83354 0.16646 1.00000
  Au3 Au 0.83354 0.32964 0.67036 1.00000
  Au4 Au 0.67036 0.16646 0.83354 1.00000
  Au5 Au 0.83497 0.83497 0.16503 1.00000
  Au6 Au 0.16503 0.16503 0.83497 1.00000

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