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Nb4V4Co

Alexandria ALEX

Alex-ID: agm006030596 · 空间群: I-42m (#121)

基础信息

化学式
Nb4V4Co
Alex-ID
agm006030596
元素数
3
位点数
9
空间群
I-42m (#121)
晶系
tetragonal
体积
143.67
ų
晶胞参数 a
4.7619
Å
晶胞参数 b
7.1741
Å
晶胞参数 c
4.7619
Å
α 角
70.64
°
β 角
89.93
°
γ 角
109.36
°

组成

元素组成(原子分数)
组成信息
化学式
Nb4V4Co
Nb
4.00 · 44.4%
V
4.00 · 44.4%
Co
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2972
eV/atom
形成能
0.1934
eV/atom
校正后总能量
-82.1366
eV
原始总能量
-82.1366
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
9.1669
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C4_300_spg121

分解产物

Nb2V3Co Nb17V NbV2

计算时间

2023-08-11 01:08:17.130736

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: agm006030596).

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 agm006030596
data_agm006030596
_cell_length_a     4.76194
_cell_length_b     7.17413
_cell_length_c     4.76194
_cell_angle_alpha  70.64163
_cell_angle_beta   89.92978
_cell_angle_gamma  109.35841
_cell_volume       143.67409
_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 0.05558 0.63113 0.42445 1.00000
  Nb2 Nb 0.57555 0.63113 0.94442 1.00000
  Nb3 Nb 0.42466 0.36887 0.57534 1.00000
  Nb4 Nb 0.94421 0.36887 0.05579 1.00000
  V1 V 0.36827 0.14237 0.22590 1.00000
  V2 V 0.77410 0.14237 0.63173 1.00000
  V3 V 0.22557 0.85741 0.77443 1.00000
  V4 V 0.63184 0.85741 0.36816 1.00000
  Co1 Co 0.00023 0.00046 0.99977 1.00000
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