导航

HEAS Data Platform · 材料科学计算数据库

Tl5PF8

Alexandria ALEX

Alex-ID: agm006089341 · 空间群: Cm (#8)

基础信息

化学式
Tl5PF8
Alex-ID
agm006089341
元素数
3
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
330.67
ų
晶胞参数 a
7.6889
Å
晶胞参数 b
7.7471
Å
晶胞参数 c
8.0179
Å
α 角
89.98
°
β 角
121.46
°
γ 角
119.90
°

组成

元素组成(原子分数)
组成信息
化学式
Tl5PF8
Tl
5.00 · 35.7%
P
1.00 · 7.1%
F
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0353
eV/atom
形成能
-2.1821
eV/atom
校正后总能量
-59.1547
eV
原始总能量
-59.1547
eV

电子结构

间接带隙
3.5433
eV
直接带隙
3.5709
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C8_150_spg8

分解产物

TlPF6 P TlF

计算时间

2023-08-11 06:26:48.728967

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: agm006089341).

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 agm006089341
data_agm006089341
_cell_length_a     7.68888
_cell_length_b     7.74714
_cell_length_c     8.01790
_cell_angle_alpha  89.97584
_cell_angle_beta   121.45910
_cell_angle_gamma  119.90040
_cell_volume       330.66878
_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 0.75692 0.62511 0.88096 1.00000
  Tl2 Tl 0.24391 0.11828 0.37569 1.00000
  Tl3 Tl 0.24311 0.11459 0.86727 1.00000
  Tl4 Tl 0.96081 0.46566 0.48076 1.00000
  Tl5 Tl 0.75419 0.12030 0.87515 1.00000
  P1 P 0.41956 0.73156 0.21049 1.00000
  F1 F 0.37276 0.48073 0.18279 1.00000
  F2 F 0.61825 0.79844 0.46273 1.00000
  F3 F 0.71644 0.35426 0.05724 1.00000
  F4 F 0.71698 0.35836 0.66016 1.00000
  F5 F 0.28320 0.92394 0.63996 1.00000
  F6 F 0.51691 0.00470 0.26315 1.00000
  F7 F 0.61286 0.80276 0.15018 1.00000
  F8 F 0.28411 0.35132 0.64346 1.00000
获取直接链接