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Pd2AuF6

Alexandria ALEX

Alex-ID: agm005677155 · 空间群: C2/m (#12)

基础信息

化学式
Pd2AuF6
Alex-ID
agm005677155
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
314.52
ų
晶胞参数 a
7.2116
Å
晶胞参数 b
7.5181
Å
晶胞参数 c
7.5181
Å
α 角
54.00
°
β 角
105.54
°
γ 角
105.54
°

组成

元素组成(原子分数)
组成信息
化学式
Pd2AuF6
Pd
4.00 · 22.2%
Au
2.00 · 11.1%
F
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0870
eV/atom
形成能
-1.3279
eV/atom
校正后总能量
-68.2751
eV
原始总能量
-68.2751
eV

电子结构

间接带隙
0.0349
eV
直接带隙
0.2150
eV
费米能级态密度
2.2532
总磁矩
1.9857
μB

其他信息

原型 ID

AB2C6_2310_spg12

分解产物

PdF3 Au

计算时间

2023-07-07 06:44:12.240619

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: agm005677155).

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 agm005677155
data_agm005677155
_cell_length_a     7.21162
_cell_length_b     7.51806
_cell_length_c     7.51806
_cell_angle_alpha  54.00330
_cell_angle_beta   105.53621
_cell_angle_gamma  105.53621
_cell_volume       314.52323
_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
  Pd1 Pd 0.24966 0.49659 0.00340 1.00000
  Pd2 Pd 0.25034 0.99660 0.50341 1.00000
  Pd3 Pd 0.75034 0.50341 0.99660 1.00000
  Pd4 Pd 0.74966 0.00340 0.49659 1.00000
  Au1 Au 0.25000 0.99658 0.00342 1.00000
  Au2 Au 0.75000 0.00342 0.99658 1.00000
  F1 F 0.39592 0.73924 0.74631 1.00000
  F2 F 0.10408 0.25369 0.26076 1.00000
  F3 F 0.60408 0.26076 0.25369 1.00000
  F4 F 0.89592 0.74631 0.73924 1.00000
  F5 F 0.67651 0.87516 0.31316 1.00000
  F6 F 0.82349 0.68684 0.12484 1.00000
  F7 F 0.32349 0.12484 0.68684 1.00000
  F8 F 0.17651 0.31316 0.87516 1.00000
  F9 F 0.32286 0.67980 0.13179 1.00000
  F10 F 0.17714 0.86821 0.32020 1.00000
  F11 F 0.67714 0.32020 0.86821 1.00000
  F12 F 0.82286 0.13179 0.67980 1.00000
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