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Nb(AlV3)2

Alexandria ALEX

Alex-ID: agm005691026 · 空间群: C2/m (#12)

基础信息

化学式
Nb(AlV3)2
Alex-ID
agm005691026
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
132.10
ų
晶胞参数 a
2.7968
Å
晶胞参数 b
6.9794
Å
晶胞参数 c
7.6434
Å
α 角
62.83
°
β 角
87.44
°
γ 角
84.38
°

组成

元素组成(原子分数)
组成信息
化学式
Nb(AlV3)2
Nb
1.00 · 11.1%
Al
2.00 · 22.2%
V
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1806
eV/atom
形成能
0.0225
eV/atom
校正后总能量
-72.0701
eV
原始总能量
-72.0701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.4240
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_814_spg12

分解产物

AlV7 AlV3 Nb2Al

计算时间

2023-07-06 10:27:52.922622

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: agm005691026).

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 agm005691026
data_agm005691026
_cell_length_a     2.79681
_cell_length_b     6.97938
_cell_length_c     7.64345
_cell_angle_alpha  62.83468
_cell_angle_beta   87.43632
_cell_angle_gamma  84.37764
_cell_volume       132.10380
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.81843 0.36314 1.00000
  Al2 Al 0.50000 0.18157 0.63686 1.00000
  V1 V 0.12934 0.82335 0.68182 1.00000
  V2 V 0.87066 0.17665 0.31818 1.00000
  V3 V 0.32559 0.34464 0.00000 1.00000
  V4 V 0.12934 0.50517 0.31818 1.00000
  V5 V 0.87066 0.49483 0.68182 1.00000
  V6 V 0.67441 0.65536 1.00000 1.00000
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