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V8FeMo2

Alexandria ALEX

Alex-ID: agm015420132 · 空间群: C2/m (#12)

基础信息

化学式
V8FeMo2
Alex-ID
agm015420132
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
148.31
ų
晶胞参数 a
6.5428
Å
晶胞参数 b
6.5428
Å
晶胞参数 c
6.5562
Å
α 角
61.56
°
β 角
118.44
°
γ 角
142.30
°

组成

元素组成(原子分数)
组成信息
化学式
V8FeMo2
V
8.00 · 72.7%
Fe
1.00 · 9.1%
Mo
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0135
eV/atom
形成能
-0.1068
eV/atom
校正后总能量
-104.2480
eV
原始总能量
-104.2480
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0323
eV
费米能级态密度
12.7754
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

V3Mo2 V5Fe

计算时间

2024-12-30 05:43:52

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: agm015420132).

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 agm015420132
data_agm015420132
_cell_length_a     6.54283
_cell_length_b     6.54283
_cell_length_c     6.55621
_cell_angle_alpha  61.56469
_cell_angle_beta   118.43531
_cell_angle_gamma  142.30476
_cell_volume       148.30915
_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 0.41111 0.58889 0.05149 1.00000
  V2 V 0.67860 0.32140 0.41332 1.00000
  V3 V 0.86764 0.13236 0.32270 1.00000
  V4 V 0.95219 0.04781 0.76993 1.00000
  V5 V 0.13236 0.86764 0.67730 1.00000
  V6 V 0.32140 0.67860 0.58668 1.00000
  V7 V 0.58889 0.41111 0.94851 1.00000
  V8 V 0.04781 0.95219 0.23007 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Mo1 Mo 0.77397 0.22603 0.86063 1.00000
  Mo2 Mo 0.22603 0.77397 0.13937 1.00000
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