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Ta2Nb7

Alexandria ALEX

Alex-ID: agm017296165 · 空间群: C2/m (#12)

基础信息

化学式
Ta2Nb7
Alex-ID
agm017296165
元素数
2
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
163.92
ų
晶胞参数 a
7.3068
Å
晶胞参数 b
7.3068
Å
晶胞参数 c
5.4064
Å
α 角
69.31
°
β 角
110.69
°
γ 角
142.25
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Nb7
Ta
2.00 · 22.2%
Nb
7.00 · 77.8%

能量与稳定性

凸包上方能量
0.0137
eV/atom
形成能
-0.0174
eV/atom
校正后总能量
-94.3503
eV
原始总能量
-94.3503
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
13.6046
总磁矩
0.0000
μB

其他信息

原型 ID

A2B7_150_spg12

分解产物

Ta2Nb TaNb4

计算时间

2025-01-05 18:46:41

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: agm017296165).

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 agm017296165
data_agm017296165
_cell_length_a     7.30681
_cell_length_b     7.30681
_cell_length_c     5.40642
_cell_angle_alpha  69.31148
_cell_angle_beta   110.68852
_cell_angle_gamma  142.25344
_cell_volume       163.92242
_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
  Ta1 Ta 0.11155 0.88845 0.05879 1.00000
  Ta2 Ta 0.88845 0.11155 0.94121 1.00000
  Nb1 Nb 0.00000 0.00000 0.50000 1.00000
  Nb2 Nb 0.22417 0.77583 0.61815 1.00000
  Nb3 Nb 0.77583 0.22417 0.38185 1.00000
  Nb4 Nb 0.66636 0.33364 0.83206 1.00000
  Nb5 Nb 0.55413 0.44587 0.27607 1.00000
  Nb6 Nb 0.44587 0.55413 0.72393 1.00000
  Nb7 Nb 0.33364 0.66636 0.16794 1.00000
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