U2SiTc5

Alexandria ALEX

Alex-ID: agm045790960 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

U2SiTc5

Alex-ID

agm045790960

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

258.42

Å³

晶胞参数 a

4.2163

晶胞参数 b

5.5755

晶胞参数 c

10.9926

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

U2SiTc5

4.00 · 25.0%

2.00 · 12.5%

10.00 · 62.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.2594

eV/atom

校正后总能量

-163.8084

原始总能量

-163.8084

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

16.5238

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_20_spg55

分解产物

U2SiTc5

计算时间

2024-09-25 04:53:13.054925

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: agm045790960).

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 agm045790960
data_agm045790960
_cell_length_a     4.21630
_cell_length_b     5.57554
_cell_length_c     10.99262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       258.41621
_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 0.50000 0.32726 0.36020 1.00000
  U2 U 0.50000 0.67274 0.63980 1.00000
  U3 U 0.50000 0.17274 0.86020 1.00000
  U4 U 0.50000 0.82726 0.13980 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
  Si2 Si 0.00000 0.50000 0.00000 1.00000
  Tc1 Tc 0.50000 0.31594 0.10928 1.00000
  Tc2 Tc 0.50000 0.68406 0.89072 1.00000
  Tc3 Tc 0.50000 0.81594 0.39072 1.00000
  Tc4 Tc 0.50000 0.18406 0.60928 1.00000
  Tc5 Tc 0.00000 0.91815 0.74043 1.00000
  Tc6 Tc 0.00000 0.08185 0.25957 1.00000
  Tc7 Tc 0.00000 0.41815 0.75957 1.00000
  Tc8 Tc 0.00000 0.58185 0.24043 1.00000
  Tc9 Tc 0.00000 0.50000 0.50000 1.00000
  Tc10 Tc 0.00000 0.00000 0.00000 1.00000

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