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Ta2Nb5

Alexandria ALEX

Alex-ID: agm078090953 · 空间群: C2/m (#12)

基础信息

化学式
Ta2Nb5
Alex-ID
agm078090953
元素数
2
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
127.59
ų
晶胞参数 a
5.4878
Å
晶胞参数 b
5.4878
Å
晶胞参数 c
7.4518
Å
α 角
81.56
°
β 角
98.44
°
γ 角
144.87
°

组成

元素组成(原子分数)
组成信息
化学式
Ta2Nb5
Ta
2.00 · 28.6%
Nb
5.00 · 71.4%

能量与稳定性

凸包上方能量
0.0093
eV/atom
形成能
-0.0199
eV/atom
校正后总能量
-74.1933
eV
原始总能量
-74.1933
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
11.7021
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5_217_spg12

分解产物

Ta2Nb TaNb4

计算时间

2025-01-09 18:16:18

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: agm078090953).

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 agm078090953
data_agm078090953
_cell_length_a     5.48784
_cell_length_b     5.48784
_cell_length_c     7.45179
_cell_angle_alpha  81.55892
_cell_angle_beta   98.44108
_cell_angle_gamma  144.87278
_cell_volume       127.59054
_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 0.14028 0.85972 0.42956 1.00000
  Ta2 Ta 0.85972 0.14028 0.57044 1.00000
  Nb1 Nb 0.42537 0.57463 0.28407 1.00000
  Nb2 Nb 0.57463 0.42537 0.71593 1.00000
  Nb3 Nb 0.28653 0.71347 0.85554 1.00000
  Nb4 Nb 0.71347 0.28653 0.14446 1.00000
  Nb5 Nb 0.00000 0.00000 0.00000 1.00000
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