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UVSi

Alexandria ALEX

Alex-ID: agm005684763 · 空间群: Pnma (#62)

基础信息

化学式
UVSi
Alex-ID
agm005684763
元素数
3
位点数
12
空间群
Pnma (#62)
晶系
orthorhombic
体积
202.25
ų
晶胞参数 a
3.5720
Å
晶胞参数 b
7.8025
Å
晶胞参数 c
7.2568
Å
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
UVSi
U
4.00 · 33.3%
V
4.00 · 33.3%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0628
eV/atom
形成能
-0.3795
eV/atom
校正后总能量
-107.8737
eV
原始总能量
-107.8737
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0106
eV
费米能级态密度
18.7228
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_6_spg62

分解产物

U2Si U4Si V5Si3

计算时间

2023-06-18 11:22:08.597010

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: agm005684763).

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 agm005684763
data_agm005684763
_cell_length_a     3.57201
_cell_length_b     7.80255
_cell_length_c     7.25681
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       202.25305
_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 0.37947 0.52071 1.00000
  U2 U 0.75000 0.62053 0.47929 1.00000
  U3 U 0.25000 0.12053 0.02071 1.00000
  U4 U 0.75000 0.87947 0.97929 1.00000
  V1 V 0.25000 0.56033 0.12347 1.00000
  V2 V 0.75000 0.43967 0.87653 1.00000
  V3 V 0.25000 0.93967 0.62347 1.00000
  V4 V 0.75000 0.06033 0.37653 1.00000
  Si1 Si 0.25000 0.65038 0.79241 1.00000
  Si2 Si 0.75000 0.34962 0.20759 1.00000
  Si3 Si 0.25000 0.84962 0.29241 1.00000
  Si4 Si 0.75000 0.15038 0.70759 1.00000
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