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TbCuPbCl6

Alexandria ALEX

Alex-ID: agm005089296 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式
TbCuPbCl6
Alex-ID
agm005089296
元素数
4
位点数
18
空间群
P-31c (#163)
晶系
trigonal
体积
496.89
ų
晶胞参数 a
6.6624
Å
晶胞参数 b
6.6624
Å
晶胞参数 c
12.9261
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbCuPbCl6
Tb
2.00 · 11.1%
Cu
2.00 · 11.1%
Pb
2.00 · 11.1%
Cl
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0606
eV/atom
形成能
-1.8344
eV/atom
校正后总能量
-73.0658
eV
原始总能量
-73.0658
eV

电子结构

间接带隙
1.8077
eV
直接带隙
1.8477
eV
费米能级态密度
0.0000
总磁矩
0.2156
μB

其他信息

原型 ID

ABCD6_10_spg163

分解产物

Cu3Cl4 TbCl3 Cu PbCl2

计算时间

2022-08-06 12:03:06.994762

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: agm005089296).

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 agm005089296
data_agm005089296
_cell_length_a     6.66243
_cell_length_b     6.66243
_cell_length_c     12.92606
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       496.89220
_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 0.66667 0.33333 0.25000 1.00000
  Tb2 Tb 0.33333 0.66667 0.75000 1.00000
  Cu1 Cu 0.33333 0.66667 0.25000 1.00000
  Cu2 Cu 0.66667 0.33333 0.75000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Pb2 Pb 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.63829 0.65048 0.13454 1.00000
  Cl2 Cl 0.01219 0.36171 0.13454 1.00000
  Cl3 Cl 0.36171 0.01219 0.63454 1.00000
  Cl4 Cl 0.98781 0.63829 0.86546 1.00000
  Cl5 Cl 0.34952 0.36171 0.36546 1.00000
  Cl6 Cl 0.01219 0.65048 0.36546 1.00000
  Cl7 Cl 0.65048 0.01219 0.86546 1.00000
  Cl8 Cl 0.63829 0.98781 0.36546 1.00000
  Cl9 Cl 0.98781 0.34952 0.63454 1.00000
  Cl10 Cl 0.34952 0.98781 0.13454 1.00000
  Cl11 Cl 0.65048 0.63829 0.63454 1.00000
  Cl12 Cl 0.36171 0.34952 0.86546 1.00000
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