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V2Mo8W3

Alexandria ALEX

Alex-ID: agm005643476 · 空间群: Cmmm (#65)

基础信息

化学式
V2Mo8W3
Alex-ID
agm005643476
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
214.30
ų
晶胞参数 a
8.7766
Å
晶胞参数 b
8.7766
Å
晶胞参数 c
3.0808
Å
α 角
90.00
°
β 角
90.00
°
γ 角
115.44
°

组成

元素组成(原子分数)
组成信息
化学式
V2Mo8W3
V
2.00 · 15.4%
Mo
8.00 · 61.5%
W
3.00 · 23.1%

能量与稳定性

凸包上方能量
0.5608
eV/atom
形成能
0.4639
eV/atom
校正后总能量
-137.7154
eV
原始总能量
-137.7154
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0247
eV
费米能级态密度
11.9687
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_199_spg65

分解产物

VMo6 VMo3W2 Mo4W

计算时间

2023-06-20 16:20:18.795382

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: agm005643476).

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 agm005643476
data_agm005643476
_cell_length_a     8.77660
_cell_length_b     8.77660
_cell_length_c     3.08078
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  115.44117
_cell_volume       214.29599
_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 0.71839 0.28161 0.50000 1.00000
  V2 V 0.28161 0.71839 0.50000 1.00000
  Mo1 Mo 0.41690 0.58310 0.00000 1.00000
  Mo2 Mo 0.58310 0.41690 0.00000 1.00000
  Mo3 Mo 0.85388 0.14612 0.00000 1.00000
  Mo4 Mo 0.14612 0.85388 0.00000 1.00000
  Mo5 Mo 0.90910 0.60039 0.50000 1.00000
  Mo6 Mo 0.39961 0.09090 0.50000 1.00000
  Mo7 Mo 0.60039 0.90910 0.50000 1.00000
  Mo8 Mo 0.09090 0.39961 0.50000 1.00000
  W1 W 0.00000 0.00000 0.50000 1.00000
  W2 W 0.23814 0.23814 0.00000 1.00000
  W3 W 0.76186 0.76186 0.00000 1.00000
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