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V5Fe2

Alexandria ALEX

Alex-ID: agm009385489 · 空间群: C2/m (#12)

基础信息

化学式
V5Fe2
Alex-ID
agm009385489
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
89.79
ų
晶胞参数 a
5.0419
Å
晶胞参数 b
5.0419
Å
晶胞参数 c
7.3896
Å
α 角
66.54
°
β 角
66.54
°
γ 角
31.67
°

组成

元素组成(原子分数)
组成信息
化学式
V5Fe2
V
5.00 · 71.4%
Fe
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1707
eV/atom
形成能
0.0182
eV/atom
校正后总能量
-62.3912
eV
原始总能量
-62.3912
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
7.0605
总磁矩
-0.0004
μB

其他信息

原型 ID

A2B5_8_spg2

分解产物

V3Fe V2Fe

计算时间

2024-05-10 18:26:06.719253

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: agm009385489).

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 agm009385489
data_agm009385489
_cell_length_a     5.04186
_cell_length_b     5.04186
_cell_length_c     7.38964
_cell_angle_alpha  66.54429
_cell_angle_beta   66.54429
_cell_angle_gamma  31.66996
_cell_volume       89.78713
_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 0.85184 0.85184 0.83399 1.00000
  V2 V 0.14816 0.14816 0.16601 1.00000
  V3 V 0.50000 0.50000 0.00000 1.00000
  V4 V 0.60453 0.60453 0.54960 1.00000
  V5 V 0.39547 0.39547 0.45040 1.00000
  Fe1 Fe 0.82247 0.82247 0.24153 1.00000
  Fe2 Fe 0.17753 0.17753 0.75847 1.00000
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