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Ti7Nb2Bi3

Alexandria ALEX

Alex-ID: agm005632905 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式
Ti7Nb2Bi3
Alex-ID
agm005632905
元素数
3
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
241.56
ų
晶胞参数 a
3.1314
Å
晶胞参数 b
4.9012
Å
晶胞参数 c
16.3218
Å
α 角
105.35
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ti7Nb2Bi3
Ti
7.00 · 58.3%
Nb
2.00 · 16.7%
Bi
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.4135
eV/atom
形成能
0.2862
eV/atom
校正后总能量
-83.6129
eV
原始总能量
-83.6129
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
19.2415
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C7_103_spg10

分解产物

Ti3Bi Ti2NbBi

计算时间

2023-06-13 18:14:14.927255

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: agm005632905).

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 agm005632905
data_agm005632905
_cell_length_a     3.13136
_cell_length_b     4.90121
_cell_length_c     16.32178
_cell_angle_alpha  105.35098
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       241.56020
_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
  Ti1 Ti 0.50000 0.02524 0.82194 1.00000
  Ti2 Ti 0.50000 0.97476 0.17806 1.00000
  Ti3 Ti 0.50000 0.71041 0.45480 1.00000
  Ti4 Ti 0.50000 0.28959 0.54520 1.00000
  Ti5 Ti 0.00000 0.00000 0.00000 1.00000
  Ti6 Ti 0.00000 0.56669 0.85681 1.00000
  Ti7 Ti 0.00000 0.43331 0.14319 1.00000
  Nb1 Nb 0.50000 0.55772 0.28160 1.00000
  Nb2 Nb 0.50000 0.44228 0.71840 1.00000
  Bi1 Bi 0.00000 0.86260 0.62808 1.00000
  Bi2 Bi 0.00000 0.13740 0.37192 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
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