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VGa3

Alexandria ALEX

Alex-ID: agm002192050 · 空间群: P-3m1 (#164)

基础信息

化学式
VGa3
Alex-ID
agm002192050
元素数
2
位点数
8
空间群
P-3m1 (#164)
晶系
trigonal
体积
123.86
ų
晶胞参数 a
4.9795
Å
晶胞参数 b
5.3592
Å
晶胞参数 c
5.3591
Å
α 角
120.00
°
β 角
89.99
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
VGa3
Ga
6.00 · 75.0%
V
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.1529
eV/atom
形成能
-0.0620
eV/atom
校正后总能量
-36.9092
eV
原始总能量
-36.9092
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
1.9376
总磁矩
2.2616
μB

其他信息

原型 ID

AB3_3_spg194

分解产物

V8Ga41 V2Ga5

计算时间

2018-09-16 13:27:14

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: agm002192050).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002192050
data_agm002192050
_cell_length_a     4.97951
_cell_length_b     5.35922
_cell_length_c     5.35906
_cell_angle_alpha  119.99558
_cell_angle_beta   89.99293
_cell_angle_gamma  90.01126
_cell_volume       123.85887
_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
  Ga1 Ga 0.72714 0.83167 0.16827 1.00000
  Ga2 Ga 0.72746 0.33631 0.16821 1.00000
  Ga3 Ga 0.72734 0.83170 0.66358 1.00000
  Ga4 Ga 0.27286 0.16833 0.83173 1.00000
  Ga5 Ga 0.27254 0.66369 0.83179 1.00000
  Ga6 Ga 0.27266 0.16830 0.33642 1.00000
  V1 V 0.16563 0.66672 0.33332 1.00000
  V2 V 0.83437 0.33328 0.66668 1.00000
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