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TlPb2F6

Alexandria ALEX

Alex-ID: agm097200575 · 空间群: C2/m (#12)

基础信息

化学式
TlPb2F6
Alex-ID
agm097200575
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
192.67
ų
晶胞参数 a
4.6594
Å
晶胞参数 b
4.6669
Å
晶胞参数 c
9.0293
Å
α 角
87.13
°
β 角
87.19
°
γ 角
79.53
°

组成

元素组成(原子分数)
组成信息
化学式
TlPb2F6
Tl
1.00 · 11.1%
Pb
2.00 · 22.2%
F
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1726
eV/atom
形成能
-2.3515
eV/atom
校正后总能量
-39.4701
eV
原始总能量
-39.4701
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.8652
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_156_spg164

分解产物

TlF2 PbF2

计算时间

2025-04-06 22:45:44

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: agm097200575).

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 agm097200575
data_agm097200575
_cell_length_a     4.65937
_cell_length_b     4.66689
_cell_length_c     9.02926
_cell_angle_alpha  87.12956
_cell_angle_beta   87.18914
_cell_angle_gamma  79.53013
_cell_volume       192.66818
_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
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.82600 0.82591 0.81736 1.00000
  Pb2 Pb 0.17400 0.17409 0.18264 1.00000
  F1 F 0.52348 0.52769 0.77219 1.00000
  F2 F 0.47652 0.47231 0.22781 1.00000
  F3 F 0.50000 0.00000 0.50000 1.00000
  F4 F 0.50000 0.00000 0.00000 1.00000
  F5 F 0.00000 0.50000 0.50000 1.00000
  F6 F 0.00000 0.50000 0.00000 1.00000
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