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V5B3

Alexandria ALEX

Alex-ID: agm005254953 · 空间群: I4/mcm (#140)

基础信息

化学式
V5B3
Alex-ID
agm005254953
元素数
2
位点数
16
空间群
I4/mcm (#140)
晶系
tetragonal
体积
164.28
ų
晶胞参数 a
6.5271
Å
晶胞参数 b
6.5271
Å
晶胞参数 c
6.5271
Å
α 角
128.82
°
β 角
128.82
°
γ 角
75.30
°

组成

元素组成(原子分数)
组成信息
化学式
V5B3
V
10.00 · 62.5%
B
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0544
eV/atom
形成能
-0.6229
eV/atom
校正后总能量
-141.2170
eV
原始总能量
-141.2170
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0206
eV
费米能级态密度
12.3355
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_8_spg140

分解产物

V3B2 V

计算时间

2023-05-07 00:30:51.946341

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: agm005254953).

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 agm005254953
data_agm005254953
_cell_length_a     6.52707
_cell_length_b     6.52707
_cell_length_c     6.52707
_cell_angle_alpha  128.82295
_cell_angle_beta   128.82295
_cell_angle_gamma  75.29562
_cell_volume       164.28429
_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 0.00000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  V3 V 0.53006 0.03006 0.84736 1.00000
  V4 V 0.18270 0.68270 0.15264 1.00000
  V5 V 0.03006 0.18270 0.50000 1.00000
  V6 V 0.68270 0.53006 0.50000 1.00000
  V7 V 0.46994 0.96994 0.15264 1.00000
  V8 V 0.81730 0.31730 0.84736 1.00000
  V9 V 0.96994 0.81730 0.50000 1.00000
  V10 V 0.31730 0.46994 0.50000 1.00000
  B1 B 0.25000 0.25000 0.00000 1.00000
  B2 B 0.75000 0.75000 0.00000 1.00000
  B3 B 0.11381 0.61381 0.72762 1.00000
  B4 B 0.88619 0.38619 0.27238 1.00000
  B5 B 0.61381 0.88619 0.50000 1.00000
  B6 B 0.38619 0.11381 0.50000 1.00000
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