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TlPdF4

Alexandria ALEX

Alex-ID: agm005779451 · 空间群: C2/c (#15)

基础信息

化学式
TlPdF4
Alex-ID
agm005779451
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
204.58
ų
晶胞参数 a
5.8686
Å
晶胞参数 b
5.4728
Å
晶胞参数 c
7.8988
Å
α 角
69.75
°
β 角
61.36
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
TlPdF4
Tl
2.00 · 16.7%
Pd
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.8115
eV/atom
校正后总能量
-48.2203
eV
原始总能量
-48.2203
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0441
eV
费米能级态密度
4.5298
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_828_spg15

分解产物

TlPdF4

计算时间

2023-08-05 01:36:55.033207

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: agm005779451).

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 agm005779451
data_agm005779451
_cell_length_a     5.86860
_cell_length_b     5.47276
_cell_length_c     7.89882
_cell_angle_alpha  69.74597
_cell_angle_beta   61.36302
_cell_angle_gamma  90.02291
_cell_volume       204.58407
_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 0.75007 0.22888 0.99986 1.00000
  Tl2 Tl 0.24993 0.77112 0.00014 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  F1 F 0.28855 0.46315 0.79381 1.00000
  F2 F 0.21152 0.25683 0.20608 1.00000
  F3 F 0.71145 0.53685 0.20619 1.00000
  F4 F 0.78848 0.74317 0.79392 1.00000
  F5 F 0.22268 0.17460 0.58502 1.00000
  F6 F 0.27726 0.75960 0.41497 1.00000
  F7 F 0.77732 0.82540 0.41498 1.00000
  F8 F 0.72274 0.24040 0.58503 1.00000
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