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Pt2Cl3F4

Alexandria ALEX

Alex-ID: agm005675747 · 空间群: C2/c (#15)

基础信息

化学式
Pt2Cl3F4
Alex-ID
agm005675747
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
396.33
ų
晶胞参数 a
5.6974
Å
晶胞参数 b
10.3709
Å
晶胞参数 c
10.3709
Å
α 角
106.53
°
β 角
63.80
°
γ 角
63.80
°

组成

元素组成(原子分数)
组成信息
化学式
Pt2Cl3F4
Pt
4.00 · 22.2%
Cl
6.00 · 33.3%
F
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.1549
eV/atom
形成能
-1.0913
eV/atom
校正后总能量
-62.8827
eV
原始总能量
-62.8827
eV

电子结构

间接带隙
0.2707
eV
直接带隙
0.3148
eV
费米能级态密度
3.1959
总磁矩
2.0098
μB

其他信息

原型 ID

A2B3C4_879_spg15

分解产物

PtCl3 PtF4

计算时间

2023-06-27 01:40:52.271066

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: agm005675747).

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 agm005675747
data_agm005675747
_cell_length_a     5.69744
_cell_length_b     10.37089
_cell_length_c     10.37089
_cell_angle_alpha  106.52887
_cell_angle_beta   63.80011
_cell_angle_gamma  63.80011
_cell_volume       396.32706
_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
  Pt1 Pt 0.35564 0.15880 0.48290 1.00000
  Pt2 Pt 0.14436 0.51710 0.84120 1.00000
  Pt3 Pt 0.64436 0.84120 0.51710 1.00000
  Pt4 Pt 0.85564 0.48290 0.15880 1.00000
  Cl1 Cl 0.95112 0.96217 0.20652 1.00000
  Cl2 Cl 0.54888 0.79348 0.03783 1.00000
  Cl3 Cl 0.04888 0.03783 0.79348 1.00000
  Cl4 Cl 0.45112 0.20652 0.96217 1.00000
  Cl5 Cl 0.25000 0.41909 0.58091 1.00000
  Cl6 Cl 0.75000 0.58091 0.41909 1.00000
  F1 F 0.41502 0.93044 0.41718 1.00000
  F2 F 0.08498 0.58282 0.06956 1.00000
  F3 F 0.58498 0.06956 0.58282 1.00000
  F4 F 0.91502 0.41718 0.93044 1.00000
  F5 F 0.10880 0.22850 0.40135 1.00000
  F6 F 0.39120 0.59865 0.77150 1.00000
  F7 F 0.89120 0.77150 0.59865 1.00000
  F8 F 0.60880 0.40135 0.22850 1.00000
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