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CuPt2F8

Alexandria ALEX

Alex-ID: agm005995535 · 空间群: P-1 (#2)

基础信息

化学式
CuPt2F8
Alex-ID
agm005995535
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
146.81
ų
晶胞参数 a
4.0558
Å
晶胞参数 b
5.5884
Å
晶胞参数 c
7.2623
Å
α 角
111.37
°
β 角
83.80
°
γ 角
77.95
°

组成

元素组成(原子分数)
组成信息
化学式
CuPt2F8
Pt
2.00 · 18.2%
Cu
1.00 · 9.1%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1447
eV/atom
形成能
-1.4668
eV/atom
校正后总能量
-43.8357
eV
原始总能量
-43.8357
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0119
eV
费米能级态密度
6.1238
总磁矩
1.4258
μB

其他信息

原型 ID

AB2C8_1653_spg2

分解产物

CuPtF6 PtF4 Pt

计算时间

2023-10-15 20:35:39.878339

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: agm005995535).

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 agm005995535
data_agm005995535
_cell_length_a     4.05580
_cell_length_b     5.58838
_cell_length_c     7.26232
_cell_angle_alpha  111.37245
_cell_angle_beta   83.79803
_cell_angle_gamma  77.95295
_cell_volume       146.81286
_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 0.36421 0.23214 0.64198 1.00000
  Pt2 Pt 0.63579 0.76786 0.35800 1.00000
  Cu1 Cu 0.00000 0.00000 0.99999 1.00000
  F1 F 0.14013 0.77686 0.31925 1.00000
  F2 F 0.85987 0.22314 0.68073 1.00000
  F3 F 0.62705 0.90123 0.13425 1.00000
  F4 F 0.31660 0.34861 0.42639 1.00000
  F5 F 0.20409 0.62978 0.87300 1.00000
  F6 F 0.37294 0.09878 0.86574 1.00000
  F7 F 0.68340 0.65138 0.57359 1.00000
  F8 F 0.79591 0.37022 0.12700 1.00000
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