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CoPt11

Alexandria ALEX

Alex-ID: agm017116244 · 空间群: P-1 (#2)

基础信息

化学式
CoPt11
Alex-ID
agm017116244
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
184.39
ų
晶胞参数 a
4.8348
Å
晶胞参数 b
4.8351
Å
晶胞参数 c
8.3696
Å
α 角
84.37
°
β 角
73.20
°
γ 角
80.35
°

组成

元素组成(原子分数)
组成信息
化学式
CoPt11
Co
1.00 · 8.3%
Pt
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0346
eV/atom
形成能
0.0132
eV/atom
校正后总能量
-73.9341
eV
原始总能量
-73.9341
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
19.8809
总磁矩
4.7683
μB

其他信息

原型 ID

AB11_70_spg12

分解产物

CoPt2 Pt

计算时间

2024-09-13 11:00:54.414046

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: agm017116244).

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 agm017116244
data_agm017116244
_cell_length_a     4.83483
_cell_length_b     4.83513
_cell_length_c     8.36957
_cell_angle_alpha  84.37283
_cell_angle_beta   73.19735
_cell_angle_gamma  80.34627
_cell_volume       184.39498
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.66777 0.99933 0.82744 1.00000
  Pt2 Pt 0.41804 0.24400 0.58139 1.00000
  Pt3 Pt 0.83308 0.50048 0.66201 1.00000
  Pt4 Pt 0.16692 0.49952 0.33799 1.00000
  Pt5 Pt 0.58196 0.75600 0.41861 1.00000
  Pt6 Pt 0.91631 0.75115 0.08356 1.00000
  Pt7 Pt 0.08369 0.24885 0.91644 1.00000
  Pt8 Pt 0.33223 0.00067 0.17256 1.00000
  Pt9 Pt 0.24237 0.75092 0.74454 1.00000
  Pt10 Pt 0.75763 0.24908 0.25546 1.00000
  Pt11 Pt 0.50000 0.50000 0.00000 1.00000
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