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V13Sb2

Alexandria ALEX

Alex-ID: agm003286352 · 空间群: R-3m (#166)

基础信息

化学式
V13Sb2
Alex-ID
agm003286352
元素数
2
位点数
15
空间群
R-3m (#166)
晶系
trigonal
体积
265.13
ų
晶胞参数 a
6.7888
Å
晶胞参数 b
6.7888
Å
晶胞参数 c
7.7129
Å
α 角
63.89
°
β 角
63.89
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
V13Sb2
V
13.00 · 86.7%
Sb
2.00 · 13.3%

能量与稳定性

凸包上方能量
0.6697
eV/atom
形成能
0.5537
eV/atom
校正后总能量
-118.4815
eV
原始总能量
-118.4815
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
24.0506
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_23_spg166

分解产物

V3Sb V

计算时间

2022-01-15 23:15:20.931140

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: agm003286352).

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 agm003286352
data_agm003286352
_cell_length_a     6.78877
_cell_length_b     6.78877
_cell_length_c     7.71287
_cell_angle_alpha  63.89014
_cell_angle_beta   63.89014
_cell_angle_gamma  59.99999
_cell_volume       265.13090
_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
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.36944 0.00070 0.26043 1.00000
  V3 V 0.36944 0.36944 0.26043 1.00000
  V4 V 0.00070 0.36944 0.26043 1.00000
  V5 V 0.99930 0.63056 0.73957 1.00000
  V6 V 0.63056 0.99930 0.73957 1.00000
  V7 V 0.63056 0.63056 0.73957 1.00000
  V8 V 0.25634 0.86343 0.62389 1.00000
  V9 V 0.25634 0.25634 0.62389 1.00000
  V10 V 0.86343 0.25634 0.62389 1.00000
  V11 V 0.13657 0.74366 0.37611 1.00000
  V12 V 0.74366 0.13657 0.37611 1.00000
  V13 V 0.74366 0.74366 0.37611 1.00000
  Sb1 Sb 0.36361 0.36361 0.90918 1.00000
  Sb2 Sb 0.63639 0.63639 0.09082 1.00000
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