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TiPb

Alexandria ALEX

Alex-ID: agm004453080 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
TiPb
Alex-ID
agm004453080
元素数
2
位点数
12
空间群
Amm2 (#38)
晶系
orthorhombic
体积
282.66
ų
晶胞参数 a
4.5755
Å
晶胞参数 b
8.9162
Å
晶胞参数 c
6.9286
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
TiPb
Ti
6.00 · 50.0%
Pb
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1842
eV/atom
形成能
0.1410
eV/atom
校正后总能量
-67.9271
eV
原始总能量
-67.9271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
12.2146
总磁矩
2.9727
μB

其他信息

原型 ID

AB_2392_spg38

分解产物

Ti3Pb Pb

计算时间

2022-05-30 13:38:03.468730

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: agm004453080).

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 agm004453080
data_agm004453080
_cell_length_a     4.57546
_cell_length_b     8.91618
_cell_length_c     6.92864
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       282.65820
_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 0.83285 0.52476 1.00000
  Ti2 Ti 0.50000 0.16715 0.52476 1.00000
  Ti3 Ti 0.50000 0.33285 0.02476 1.00000
  Ti4 Ti 0.50000 0.66715 0.02476 1.00000
  Ti5 Ti 0.00000 0.00000 0.56239 1.00000
  Ti6 Ti 0.00000 0.50000 0.06239 1.00000
  Pb1 Pb 0.00000 0.29889 0.74201 1.00000
  Pb2 Pb 0.00000 0.70111 0.74201 1.00000
  Pb3 Pb 0.00000 0.79889 0.24201 1.00000
  Pb4 Pb 0.00000 0.20111 0.24201 1.00000
  Pb5 Pb 0.50000 0.00000 0.90608 1.00000
  Pb6 Pb 0.50000 0.50000 0.40608 1.00000
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