Tm(TiPb)6

Alexandria ALEX

Alex-ID: agm024052600 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Tm(TiPb)6

Alex-ID

agm024052600

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

287.87

Å³

晶胞参数 a

7.6044

晶胞参数 b

7.6044

晶胞参数 c

7.6044

α 角

134.85

β 角

98.90

γ 角

98.05

组成

元素组成（原子分数）

组成信息

化学式

Tm(TiPb)6

1.00 · 7.7%

6.00 · 46.2%

能量与稳定性

凸包上方能量

0.0043

eV/atom

形成能

-0.1315

eV/atom

校正后总能量

-75.8004

原始总能量

-75.8004

电子结构

间接带隙

0.0000

直接带隙

0.0035

费米能级态密度

16.1464

总磁矩

0.0645

μB

其他信息

原型 ID

AB6C6_7_spg71

分解产物

Tm(TiPb)6

计算时间

2025-01-29 17:01:49

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: agm024052600).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm024052600
data_agm024052600
_cell_length_a     7.60443
_cell_length_b     7.60443
_cell_length_c     7.60443
_cell_angle_alpha  134.84770
_cell_angle_beta   98.90293
_cell_angle_gamma  98.04868
_cell_volume       287.86965
_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
  Tm1 Tm 0.00000 0.50000 0.50000 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 0.50000 0.50000 0.50000 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.00000 0.50000 0.00000 1.00000
  Ti5 Ti 0.74673 0.00000 0.74673 1.00000
  Ti6 Ti 0.25327 0.00000 0.25327 1.00000
  Pb1 Pb 0.66874 0.16874 0.50000 1.00000
  Pb2 Pb 0.33126 0.83126 0.50000 1.00000
  Pb3 Pb 0.30982 0.50000 0.80982 1.00000
  Pb4 Pb 0.69018 0.50000 0.19018 1.00000
  Pb5 Pb 0.16276 0.16276 0.00000 1.00000
  Pb6 Pb 0.83724 0.83724 0.00000 1.00000

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