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AgPdF6

Alexandria ALEX

Alex-ID: agm003219952 · 空间群: P-1 (#2)

基础信息

化学式
AgPdF6
Alex-ID
agm003219952
元素数
3
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
229.96
ų
晶胞参数 a
5.1450
Å
晶胞参数 b
5.1925
Å
晶胞参数 c
10.2002
Å
α 角
76.33
°
β 角
77.00
°
γ 角
61.16
°

组成

元素组成(原子分数)
组成信息
化学式
AgPdF6
Ag
2.00 · 12.5%
Pd
2.00 · 12.5%
F
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.0020
eV/atom
形成能
-1.5515
eV/atom
校正后总能量
-57.9591
eV
原始总能量
-57.9591
eV

电子结构

间接带隙
0.1914
eV
直接带隙
0.2614
eV
费米能级态密度
3.3022
总磁矩
2.1436
μB

其他信息

原型 ID

ABC6_49_spg2

分解产物

AgPdF6

计算时间

2021-12-06 06:35:10.415445

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: agm003219952).

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 agm003219952
data_agm003219952
_cell_length_a     5.14495
_cell_length_b     5.19253
_cell_length_c     10.20020
_cell_angle_alpha  76.33246
_cell_angle_beta   76.99526
_cell_angle_gamma  61.15827
_cell_volume       229.95779
_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
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.29348 0.21921 0.24991 1.00000
  Pd2 Pd 0.70652 0.78079 0.75009 1.00000
  F1 F 0.95961 0.47339 0.36611 1.00000
  F2 F 0.04039 0.52661 0.63389 1.00000
  F3 F 0.63347 0.94918 0.13346 1.00000
  F4 F 0.36653 0.05082 0.86654 1.00000
  F5 F 0.67158 0.44211 0.86433 1.00000
  F6 F 0.32842 0.55789 0.13567 1.00000
  F7 F 0.98434 0.73564 0.86803 1.00000
  F8 F 0.01566 0.26436 0.13197 1.00000
  F9 F 0.43632 0.81541 0.63195 1.00000
  F10 F 0.56368 0.18459 0.36805 1.00000
  F11 F 0.75758 0.12430 0.63590 1.00000
  F12 F 0.24242 0.87570 0.36410 1.00000
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