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Ta3Nb8

Alexandria ALEX

Alex-ID: agm014743428 · 空间群: C2/m (#12)

基础信息

化学式
Ta3Nb8
Alex-ID
agm014743428
元素数
2
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
200.46
ų
晶胞参数 a
5.5008
Å
晶胞参数 b
5.5008
Å
晶胞参数 c
8.5933
Å
α 角
86.09
°
β 角
93.91
°
γ 角
129.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Nb8
Ta
3.00 · 27.3%
Nb
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
-0.0207
eV/atom
校正后总能量
-116.3438
eV
原始总能量
-116.3438
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
16.1047
总磁矩
0.0000
μB

其他信息

原型 ID

A3B8_84_spg12

分解产物

Ta2Nb TaNb4

计算时间

2025-01-21 05:11:50

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: agm014743428).

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 agm014743428
data_agm014743428
_cell_length_a     5.50078
_cell_length_b     5.50078
_cell_length_c     8.59330
_cell_angle_alpha  86.09418
_cell_angle_beta   93.90582
_cell_angle_gamma  129.36218
_cell_volume       200.46457
_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 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.54601 0.45399 0.81928 1.00000
  Ta3 Ta 0.45399 0.54601 0.18072 1.00000
  Nb1 Nb 0.09135 0.90865 0.63800 1.00000
  Nb2 Nb 0.63653 0.36347 0.45768 1.00000
  Nb3 Nb 0.17943 0.82057 0.27334 1.00000
  Nb4 Nb 0.82057 0.17943 0.72666 1.00000
  Nb5 Nb 0.36347 0.63653 0.54232 1.00000
  Nb6 Nb 0.90865 0.09135 0.36200 1.00000
  Nb7 Nb 0.72746 0.27254 0.09179 1.00000
  Nb8 Nb 0.27254 0.72746 0.90821 1.00000
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