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TlPt2F8

Alexandria ALEX

Alex-ID: agm005995569 · 空间群: C2/m (#12)

基础信息

化学式
TlPt2F8
Alex-ID
agm005995569
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
158.70
ų
晶胞参数 a
4.0947
Å
晶胞参数 b
6.1374
Å
晶胞参数 c
7.2234
Å
α 角
111.76
°
β 角
90.62
°
γ 角
71.50
°

组成

元素组成(原子分数)
组成信息
化学式
TlPt2F8
Tl
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1178
eV/atom
形成能
-1.5977
eV/atom
校正后总能量
-43.4812
eV
原始总能量
-43.4812
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
2.8597
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_1629_spg12

分解产物

TlPtF5 PtF4 Pt

计算时间

2023-10-17 00:57:26.721558

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: agm005995569).

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 agm005995569
data_agm005995569
_cell_length_a     4.09474
_cell_length_b     6.13738
_cell_length_c     7.22344
_cell_angle_alpha  111.76386
_cell_angle_beta   90.61973
_cell_angle_gamma  71.50464
_cell_volume       158.70463
_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 0.99974 0.99998 0.99997 1.00000
  Pt1 Pt 0.38513 0.22763 0.63079 1.00000
  Pt2 Pt 0.61487 0.77238 0.36919 1.00000
  F1 F 0.10973 0.78214 0.33550 1.00000
  F2 F 0.89025 0.21787 0.66449 1.00000
  F3 F 0.56038 0.88048 0.13218 1.00000
  F4 F 0.32947 0.33086 0.40734 1.00000
  F5 F 0.20205 0.59639 0.86227 1.00000
  F6 F 0.43923 0.11951 0.86781 1.00000
  F7 F 0.67119 0.66917 0.59267 1.00000
  F8 F 0.79795 0.40358 0.13772 1.00000
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