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CoPd2F6

Alexandria ALEX

Alex-ID: agm005677192 · 空间群: C2/c (#15)

基础信息

化学式
CoPd2F6
Alex-ID
agm005677192
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
299.81
ų
晶胞参数 a
5.6284
Å
晶胞参数 b
7.4156
Å
晶胞参数 c
7.4156
Å
α 角
75.79
°
β 角
88.22
°
γ 角
88.22
°

组成

元素组成(原子分数)
组成信息
化学式
CoPd2F6
Co
2.00 · 11.1%
Pd
4.00 · 22.2%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.1646
eV/atom
形成能
-1.5987
eV/atom
校正后总能量
-80.8422
eV
原始总能量
-77.0942
eV

电子结构

间接带隙
0.2124
eV
直接带隙
0.2898
eV
费米能级态密度
0.4670
总磁矩
10.0430
μB

其他信息

原型 ID

AB2C6_795_spg15

分解产物

PdF2 CoF2

计算时间

2023-07-07 04:38:52.896341

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: agm005677192).

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 agm005677192
data_agm005677192
_cell_length_a     5.62839
_cell_length_b     7.41564
_cell_length_c     7.41564
_cell_angle_alpha  75.78899
_cell_angle_beta   88.22248
_cell_angle_gamma  88.22249
_cell_volume       299.81127
_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 0.25000 0.09146 0.90854 1.00000
  Co2 Co 0.75000 0.90854 0.09146 1.00000
  Pd1 Pd 0.15153 0.59181 0.88527 1.00000
  Pd2 Pd 0.34847 0.11473 0.40819 1.00000
  Pd3 Pd 0.84847 0.40819 0.11473 1.00000
  Pd4 Pd 0.65153 0.88527 0.59181 1.00000
  F1 F 0.33244 0.74193 0.64419 1.00000
  F2 F 0.16756 0.35581 0.25807 1.00000
  F3 F 0.66756 0.25807 0.35581 1.00000
  F4 F 0.83244 0.64419 0.74193 1.00000
  F5 F 0.83058 0.85898 0.35725 1.00000
  F6 F 0.66942 0.64275 0.14102 1.00000
  F7 F 0.16942 0.14102 0.64275 1.00000
  F8 F 0.33058 0.35725 0.85898 1.00000
  F9 F 0.06928 0.84239 0.96729 1.00000
  F10 F 0.43072 0.03271 0.15761 1.00000
  F11 F 0.93072 0.15761 0.03271 1.00000
  F12 F 0.56928 0.96729 0.84239 1.00000
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