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Cu5(PtO6)2

Alexandria ALEX

Alex-ID: agm005668227 · 空间群: C2/m (#12)

基础信息

化学式
Cu5(PtO6)2
Alex-ID
agm005668227
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
223.39
ų
晶胞参数 a
5.7782
Å
晶胞参数 b
6.2803
Å
晶胞参数 c
7.0444
Å
α 角
99.05
°
β 角
90.00
°
γ 角
117.39
°

组成

元素组成(原子分数)
组成信息
化学式
Cu5(PtO6)2
Cu
5.00 · 26.3%
Pt
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1224
eV/atom
形成能
-0.7482
eV/atom
校正后总能量
-106.6899
eV
原始总能量
-98.2624
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0072
eV
费米能级态密度
11.4578
总磁矩
2.7590
μB

其他信息

原型 ID

A2B5C12_100_spg12

分解产物

CuPtO3 PtO4 CuO

计算时间

2023-06-26 02:21:24.568092

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: agm005668227).

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 agm005668227
data_agm005668227
_cell_length_a     5.77819
_cell_length_b     6.28030
_cell_length_c     7.04441
_cell_angle_alpha  99.05037
_cell_angle_beta   90.00000
_cell_angle_gamma  117.38871
_cell_volume       223.38805
_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 0.26597 0.53194 0.50419 1.00000
  Cu2 Cu 0.24955 0.49910 0.99942 1.00000
  Cu3 Cu 0.00000 0.00000 0.50000 1.00000
  Cu4 Cu 0.75045 0.50090 0.00058 1.00000
  Cu5 Cu 0.73403 0.46806 0.49581 1.00000
  Pt1 Pt 0.74867 0.00000 0.00000 1.00000
  Pt2 Pt 0.25133 0.00000 0.00000 1.00000
  O1 O 0.96320 0.92640 0.17854 1.00000
  O2 O 0.07283 0.64516 0.88868 1.00000
  O3 O 0.57233 0.64516 0.88868 1.00000
  O4 O 0.07595 0.71170 0.48827 1.00000
  O5 O 0.63575 0.71170 0.48827 1.00000
  O6 O 0.53226 0.06453 0.82220 1.00000
  O7 O 0.46774 0.93547 0.17780 1.00000
  O8 O 0.92405 0.28830 0.51173 1.00000
  O9 O 0.36425 0.28830 0.51173 1.00000
  O10 O 0.92717 0.35484 0.11132 1.00000
  O11 O 0.42767 0.35484 0.11132 1.00000
  O12 O 0.03680 0.07360 0.82146 1.00000
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