导航

HEAS Data Platform · 材料科学计算数据库

Cu3PtF8

Alexandria ALEX

Alex-ID: agm005997808 · 空间群: P-1 (#2)

基础信息

化学式
Cu3PtF8
Alex-ID
agm005997808
元素数
3
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
181.27
ų
晶胞参数 a
8.1493
Å
晶胞参数 b
6.5632
Å
晶胞参数 c
11.2579
Å
α 角
120.64
°
β 角
151.38
°
γ 角
43.22
°

组成

元素组成(原子分数)
组成信息
化学式
Cu3PtF8
Cu
3.00 · 25.0%
Pt
1.00 · 8.3%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1037
eV/atom
形成能
-1.5935
eV/atom
校正后总能量
-49.0538
eV
原始总能量
-49.0538
eV

电子结构

间接带隙
0.0025
eV
直接带隙
0.0402
eV
费米能级态密度
5.0588
总磁矩
0.9785
μB

其他信息

原型 ID

AB3C8_206_spg21

分解产物

CuPtF6 Pt CuF2

计算时间

2023-09-08 03:26:36.771323

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: agm005997808).

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 agm005997808
data_agm005997808
_cell_length_a     8.14929
_cell_length_b     6.56325
_cell_length_c     11.25791
_cell_angle_alpha  120.64043
_cell_angle_beta   151.38450
_cell_angle_gamma  43.21679
_cell_volume       181.26853
_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
  Cu1 Cu 0.53819 0.73237 0.02994 1.00000
  Cu2 Cu 0.46180 0.26764 0.97006 1.00000
  Cu3 Cu 0.99999 0.00001 0.99999 1.00000
  Pt1 Pt 0.00001 0.99999 0.50000 1.00000
  F1 F 0.98942 0.24102 0.69997 1.00000
  F2 F 0.50306 0.03204 0.77281 1.00000
  F3 F 0.04197 0.79624 0.82377 1.00000
  F4 F 0.01059 0.75896 0.30003 1.00000
  F5 F 0.49694 0.96796 0.22720 1.00000
  F6 F 0.95800 0.20377 0.17622 1.00000
  F7 F 0.47198 0.61195 0.78840 1.00000
  F8 F 0.52803 0.38803 0.21161 1.00000
获取直接链接