导航

HEAS Data Platform · 材料科学计算数据库

Na2Ag2PdF6

Alexandria ALEX

Alex-ID: agm004583201 · 空间群: C2/m (#12)

基础信息

化学式
Na2Ag2PdF6
Alex-ID
agm004583201
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
168.31
ų
晶胞参数 a
5.6540
Å
晶胞参数 b
5.6540
Å
晶胞参数 c
6.4262
Å
α 角
104.92
°
β 角
104.92
°
γ 角
112.43
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Ag2PdF6
Na
2.00 · 18.2%
Ag
2.00 · 18.2%
Pd
1.00 · 9.1%
F
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.0787
eV/atom
形成能
-1.8729
eV/atom
校正后总能量
-42.6585
eV
原始总能量
-42.6585
eV

电子结构

间接带隙
0.7383
eV
直接带隙
0.8521
eV
费米能级态密度
-0.2093
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D6_380_spg12

分解产物

Ag2F Na2PdF4 NaAgF2 Ag2PdF6

计算时间

2022-06-23 16:13:10.173397

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: agm004583201).

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 agm004583201
data_agm004583201
_cell_length_a     5.65404
_cell_length_b     5.65404
_cell_length_c     6.42623
_cell_angle_alpha  104.92158
_cell_angle_beta   104.92158
_cell_angle_gamma  112.43132
_cell_volume       168.30519
_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
  Na1 Na 0.34636 0.65364 0.50000 1.00000
  Na2 Na 0.65364 0.34636 0.50000 1.00000
  Ag1 Ag 0.81585 0.18415 0.00000 1.00000
  Ag2 Ag 0.18415 0.81585 0.00000 1.00000
  Pd1 Pd 0.00000 0.00000 0.50000 1.00000
  F1 F 0.73987 0.73987 0.77912 1.00000
  F2 F 0.08276 0.39457 0.68553 1.00000
  F3 F 0.26013 0.26013 0.22088 1.00000
  F4 F 0.39457 0.08276 0.68553 1.00000
  F5 F 0.91724 0.60543 0.31447 1.00000
  F6 F 0.60543 0.91724 0.31447 1.00000
获取直接链接