导航

HEAS Data Platform · 材料科学计算数据库

V5Fe2ReRu2

Alexandria ALEX

Alex-ID: agm005135087 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
V5Fe2ReRu2
Alex-ID
agm005135087
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
269.16
ų
晶胞参数 a
3.0926
Å
晶胞参数 b
9.3293
Å
晶胞参数 c
9.3293
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
V5Fe2ReRu2
V
10.00 · 50.0%
Fe
4.00 · 20.0%
Re
2.00 · 10.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.3436
eV/atom
形成能
0.0717
eV/atom
校正后总能量
-185.6021
eV
原始总能量
-185.6021
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
18.5345
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

V5Re4Ru V5ReRu2 VFe7 V3Ru5

计算时间

2022-07-15 06:33:19.812047

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: agm005135087).

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 agm005135087
data_agm005135087
_cell_length_a     3.09256
_cell_length_b     9.32926
_cell_length_c     9.32926
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       269.16117
_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 0.20120 0.06908 1.00000
  V2 V 0.50000 0.79880 0.93092 1.00000
  V3 V 0.50000 0.06908 0.79880 1.00000
  V4 V 0.50000 0.70120 0.43092 1.00000
  V5 V 0.50000 0.93092 0.20120 1.00000
  V6 V 0.50000 0.29880 0.56908 1.00000
  V7 V 0.50000 0.56908 0.70120 1.00000
  V8 V 0.50000 0.43092 0.29880 1.00000
  V9 V 0.50000 0.50000 0.00000 1.00000
  V10 V 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.12720 0.62720 1.00000
  Fe2 Fe 0.00000 0.87280 0.37280 1.00000
  Fe3 Fe 0.00000 0.62720 0.87280 1.00000
  Fe4 Fe 0.00000 0.37280 0.12720 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.66994 0.16994 1.00000
  Ru2 Ru 0.00000 0.33006 0.83006 1.00000
  Ru3 Ru 0.00000 0.16994 0.33006 1.00000
  Ru4 Ru 0.00000 0.83006 0.66994 1.00000
获取直接链接