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V3Fe3Os

Alexandria ALEX

Alex-ID: agm005993887 · 空间群: Cmmm (#65)

基础信息

化学式
V3Fe3Os
Alex-ID
agm005993887
元素数
3
位点数
14
空间群
Cmmm (#65)
晶系
orthorhombic
体积
175.56
ų
晶胞参数 a
5.6808
Å
晶胞参数 b
5.6808
Å
晶胞参数 c
5.4742
Å
α 角
90.00
°
β 角
90.00
°
γ 角
96.39
°

组成

元素组成(原子分数)
组成信息
化学式
V3Fe3Os
V
6.00 · 42.9%
Fe
6.00 · 42.9%
Os
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.3308
eV/atom
形成能
0.1024
eV/atom
校正后总能量
-126.5143
eV
原始总能量
-126.5143
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
13.0183
总磁矩
0.4752
μB

其他信息

原型 ID

AB3C3_373_spg65

分解产物

V2Os VFe3

计算时间

2023-08-06 21:05:05.225795

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: agm005993887).

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 agm005993887
data_agm005993887
_cell_length_a     5.68079
_cell_length_b     5.68079
_cell_length_c     5.47416
_cell_angle_alpha  89.99758
_cell_angle_beta   89.99759
_cell_angle_gamma  96.39311
_cell_volume       175.55984
_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 0.31252 0.31252 0.49998 1.00000
  V2 V 0.23321 0.76679 0.50000 1.00000
  V3 V 0.76679 0.23321 0.50000 1.00000
  V4 V 0.25557 0.74443 1.00000 1.00000
  V5 V 0.74443 0.25557 0.00000 1.00000
  V6 V 0.68748 0.68748 0.50002 1.00000
  Fe1 Fe 0.99999 0.99999 0.75917 1.00000
  Fe2 Fe 0.50000 0.00001 0.25262 1.00000
  Fe3 Fe 0.00001 0.50000 0.25262 1.00000
  Fe4 Fe 0.50000 0.99999 0.74738 1.00000
  Fe5 Fe 0.99999 0.50000 0.74738 1.00000
  Fe6 Fe 0.00001 0.00001 0.24083 1.00000
  Os1 Os 0.31036 0.31036 0.99996 1.00000
  Os2 Os 0.68964 0.68964 0.00004 1.00000
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