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V4Mo2W3

Alexandria ALEX

Alex-ID: agm003333141 · 空间群: Cccm (#66)

基础信息

化学式
V4Mo2W3
Alex-ID
agm003333141
元素数
3
位点数
18
空间群
Cccm (#66)
晶系
orthorhombic
体积
274.90
ų
晶胞参数 a
4.8178
Å
晶胞参数 b
7.6092
Å
晶胞参数 c
7.6092
Å
α 角
80.23
°
β 角
89.90
°
γ 角
89.90
°

组成

元素组成(原子分数)
组成信息
化学式
V4Mo2W3
V
8.00 · 44.4%
Mo
4.00 · 22.2%
W
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.2640
eV/atom
形成能
0.1489
eV/atom
校正后总能量
-191.3116
eV
原始总能量
-191.3116
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
15.7693
总磁矩
-0.0001
μB

其他信息

原型 ID

A2B3C4_283_spg15

分解产物

VMo V2W5 V2MoW

计算时间

2022-01-30 06:22:20.475843

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: agm003333141).

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 agm003333141
data_agm003333141
_cell_length_a     4.81778
_cell_length_b     7.60917
_cell_length_c     7.60917
_cell_angle_alpha  80.23174
_cell_angle_beta   89.89941
_cell_angle_gamma  89.89941
_cell_volume       274.90220
_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 0.49940 0.82763 0.30427 1.00000
  V2 V 0.00060 0.69573 0.17237 1.00000
  V3 V 0.50060 0.17237 0.69573 1.00000
  V4 V 0.99940 0.30427 0.82763 1.00000
  V5 V 0.00259 0.16269 0.51207 1.00000
  V6 V 0.49741 0.48793 0.83731 1.00000
  V7 V 0.99741 0.83731 0.48793 1.00000
  V8 V 0.50259 0.51207 0.16269 1.00000
  Mo1 Mo 0.50253 0.17591 0.36476 1.00000
  Mo2 Mo 0.99747 0.63524 0.82409 1.00000
  Mo3 Mo 0.49747 0.82409 0.63524 1.00000
  Mo4 Mo 0.00253 0.36476 0.17591 1.00000
  W1 W 0.00063 0.02398 0.16927 1.00000
  W2 W 0.49937 0.83073 0.97602 1.00000
  W3 W 0.99937 0.97602 0.83073 1.00000
  W4 W 0.50063 0.16927 0.02398 1.00000
  W5 W 0.25000 0.50004 0.49996 1.00000
  W6 W 0.75000 0.49996 0.50004 1.00000
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