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V4GaW2

Alexandria ALEX

Alex-ID: agm005963420 · 空间群: P-1 (#2)

基础信息

化学式
V4GaW2
Alex-ID
agm005963420
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
212.00
ų
晶胞参数 a
6.8180
Å
晶胞参数 b
5.2868
Å
晶胞参数 c
9.2086
Å
α 角
71.50
°
β 角
137.66
°
γ 角
103.46
°

组成

元素组成(原子分数)
组成信息
化学式
V4GaW2
V
8.00 · 57.1%
Ga
2.00 · 14.3%
W
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.4466
eV/atom
形成能
0.3051
eV/atom
校正后总能量
-126.5482
eV
原始总能量
-126.5482
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0332
eV
费米能级态密度
12.7045
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_3510_spg2

分解产物

V3Ga V2W5 V13Ga3

计算时间

2023-10-16 13:55:26

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: agm005963420).

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 agm005963420
data_agm005963420
_cell_length_a     6.81803
_cell_length_b     5.28675
_cell_length_c     9.20857
_cell_angle_alpha  71.49852
_cell_angle_beta   137.66095
_cell_angle_gamma  103.45721
_cell_volume       212.00144
_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 0.11499 0.90706 0.62767 1.00000
  V2 V 0.07293 0.40159 0.58222 1.00000
  V3 V 0.37642 0.28625 0.50801 1.00000
  V4 V 0.13828 0.65313 0.15654 1.00000
  V5 V 0.37358 0.96375 0.99199 1.00000
  V6 V 0.67707 0.84841 0.91778 1.00000
  V7 V 0.61172 0.59687 0.34346 1.00000
  V8 V 0.63501 0.34294 0.87233 1.00000
  Ga1 Ga 0.33351 0.77804 0.50812 1.00000
  Ga2 Ga 0.41649 0.47196 0.99188 1.00000
  W1 W 0.87500 0.12500 0.75000 1.00000
  W2 W 0.87500 0.62500 0.75000 1.00000
  W3 W 0.37500 0.12500 0.25000 1.00000
  W4 W 0.87500 0.12500 0.25000 1.00000
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