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TiNb2Pb

Alexandria ALEX

Alex-ID: agm005779833 · 空间群: Pmma (#51)

基础信息

化学式
TiNb2Pb
Alex-ID
agm005779833
元素数
3
位点数
8
空间群
Pmma (#51)
晶系
orthorhombic
体积
154.53
ų
晶胞参数 a
4.6869
Å
晶胞参数 b
3.4997
Å
晶胞参数 c
9.4212
Å
α 角
90.00
°
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
TiNb2Pb
Ti
2.00 · 25.0%
Nb
4.00 · 50.0%
Pb
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0407
eV/atom
形成能
-0.0091
eV/atom
校正后总能量
-63.5581
eV
原始总能量
-63.5581
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0086
eV
费米能级态密度
6.3438
总磁矩
-0.0027
μB

其他信息

原型 ID

ABC2_251_spg129

分解产物

TiNb17 Ti2NbPb Pb

计算时间

2023-07-13 16:56:49.563694

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: agm005779833).

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 agm005779833
data_agm005779833
_cell_length_a     4.68687
_cell_length_b     3.49971
_cell_length_c     9.42118
_cell_angle_alpha  90.00114
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       154.53255
_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 0.25000 0.49970 0.62420 1.00000
  Ti2 Ti 0.75000 0.50030 0.37580 1.00000
  Nb1 Nb 0.75000 0.49980 0.89615 1.00000
  Nb2 Nb 0.25000 0.50020 0.10385 1.00000
  Nb3 Nb 0.25000 0.99978 0.86688 1.00000
  Nb4 Nb 0.75000 0.00022 0.13312 1.00000
  Pb1 Pb 0.75000 0.99979 0.64134 1.00000
  Pb2 Pb 0.25000 0.00021 0.35866 1.00000
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