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V4B4Ru

Alexandria ALEX

Alex-ID: agm003592091 · 空间群: P4_2/n (#86)

基础信息

化学式
V4B4Ru
Alex-ID
agm003592091
元素数
3
位点数
18
空间群
P4_2/n (#86)
晶系
tetragonal
体积
190.45
ų
晶胞参数 a
4.3850
Å
晶胞参数 b
6.5903
Å
晶胞参数 c
6.5903
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
V4B4Ru
V
8.00 · 44.4%
B
8.00 · 44.4%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.4320
eV/atom
形成能
-0.3214
eV/atom
校正后总能量
-150.7054
eV
原始总能量
-150.7054
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0822
eV
费米能级态密度
7.9564
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C4_177_spg86

分解产物

VB Ru

计算时间

2022-04-04 15:01:50.674219

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: agm003592091).

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 agm003592091
data_agm003592091
_cell_length_a     4.38500
_cell_length_b     6.59025
_cell_length_c     6.59025
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       190.44663
_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 0.36930 0.31954 0.91086 1.00000
  V2 V 0.86930 0.58914 0.81954 1.00000
  V3 V 0.36930 0.68046 0.08914 1.00000
  V4 V 0.13070 0.18046 0.58914 1.00000
  V5 V 0.63070 0.91086 0.68046 1.00000
  V6 V 0.13070 0.81954 0.41086 1.00000
  V7 V 0.86930 0.41086 0.18046 1.00000
  V8 V 0.63070 0.08914 0.31954 1.00000
  B1 B 0.64529 0.76406 0.36098 1.00000
  B2 B 0.64529 0.23594 0.63902 1.00000
  B3 B 0.14529 0.86098 0.73594 1.00000
  B4 B 0.85471 0.26406 0.86098 1.00000
  B5 B 0.85471 0.73594 0.13902 1.00000
  B6 B 0.35471 0.36098 0.23594 1.00000
  B7 B 0.35471 0.63902 0.76406 1.00000
  B8 B 0.14529 0.13902 0.26406 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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