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Ti7(PbS)2

Alexandria ALEX

Alex-ID: agm003317618 · 空间群: C2/m (#12)

基础信息

化学式
Ti7(PbS)2
Alex-ID
agm003317618
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
211.62
ų
晶胞参数 a
5.7550
Å
晶胞参数 b
6.3192
Å
晶胞参数 c
6.3192
Å
α 角
68.22
°
β 角
96.13
°
γ 角
96.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ti7(PbS)2
Ti
7.00 · 63.6%
Pb
2.00 · 18.2%
S
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.3109
eV/atom
形成能
-0.4379
eV/atom
校正后总能量
-75.7532
eV
原始总能量
-74.4262
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
11.8094
总磁矩
0.0186
μB

其他信息

原型 ID

A2B2C7_302_spg12

分解产物

Ti6Pb2S Ti2S Pb

计算时间

2022-01-22 13:48:54.826453

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: agm003317618).

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 agm003317618
data_agm003317618
_cell_length_a     5.75500
_cell_length_b     6.31922
_cell_length_c     6.31922
_cell_angle_alpha  68.21908
_cell_angle_beta   96.12902
_cell_angle_gamma  96.12902
_cell_volume       211.62357
_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 0.73977 0.91424 0.50805 1.00000
  Ti2 Ti 0.26023 0.49195 0.08576 1.00000
  Ti3 Ti 0.26023 0.08576 0.49195 1.00000
  Ti4 Ti 0.73977 0.50805 0.91424 1.00000
  Ti5 Ti 0.50000 0.00000 0.00000 1.00000
  Ti6 Ti 0.31979 0.55407 0.55407 1.00000
  Ti7 Ti 0.68021 0.44593 0.44593 1.00000
  Pb1 Pb 1.00000 0.20500 0.79500 1.00000
  Pb2 Pb 0.00000 0.79500 0.20500 1.00000
  S1 S 0.55700 0.22369 0.22369 1.00000
  S2 S 0.44300 0.77631 0.77631 1.00000
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