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Tb6Zn2Pb

Alexandria ALEX

Alex-ID: agm005805364 · 空间群: Immm (#71)

基础信息

化学式
Tb6Zn2Pb
Alex-ID
agm005805364
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
503.61
ų
晶胞参数 a
8.6970
Å
晶胞参数 b
8.6970
Å
晶胞参数 c
8.6970
Å
α 角
104.55
°
β 角
111.77
°
γ 角
112.20
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Zn2Pb
Tb
12.00 · 66.7%
Zn
4.00 · 22.2%
Pb
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0587
eV/atom
形成能
-0.2522
eV/atom
校正后总能量
-72.6569
eV
原始总能量
-72.6569
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0087
eV
费米能级态密度
19.2395
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Tb2Zn Tb5Pb3 Tb

计算时间

2023-07-10 16:46:41.254157

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: agm005805364).

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 agm005805364
data_agm005805364
_cell_length_a     8.69697
_cell_length_b     8.69697
_cell_length_c     8.69697
_cell_angle_alpha  104.55174
_cell_angle_beta   111.76710
_cell_angle_gamma  112.20435
_cell_volume       503.61103
_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
  Tb1 Tb 0.52996 0.71840 0.81157 1.00000
  Tb2 Tb 0.47004 0.28160 0.18843 1.00000
  Tb3 Tb 0.09317 0.28160 0.81157 1.00000
  Tb4 Tb 0.90683 0.71840 0.18843 1.00000
  Tb5 Tb 0.79290 0.76544 0.55833 1.00000
  Tb6 Tb 0.20710 0.23456 0.44167 1.00000
  Tb7 Tb 0.20710 0.76544 0.97254 1.00000
  Tb8 Tb 0.79290 0.23456 0.02746 1.00000
  Tb9 Tb 0.70504 0.38973 0.68469 1.00000
  Tb10 Tb 0.29496 0.61027 0.31531 1.00000
  Tb11 Tb 0.29496 0.97964 0.68469 1.00000
  Tb12 Tb 0.70504 0.02036 0.31531 1.00000
  Zn1 Zn 0.50000 0.37972 0.87972 1.00000
  Zn2 Zn 0.50000 0.62028 0.12028 1.00000
  Zn3 Zn 0.63772 1.00000 0.63772 1.00000
  Zn4 Zn 0.36228 0.00000 0.36228 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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