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NiPdF5

Alexandria ALEX

Alex-ID: agm005746641 · 空间群: C2/c (#15)

基础信息

化学式
NiPdF5
Alex-ID
agm005746641
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
199.53
ų
晶胞参数 a
5.2434
Å
晶胞参数 b
5.2434
Å
晶胞参数 c
7.9745
Å
α 角
107.15
°
β 角
107.15
°
γ 角
80.79
°

组成

元素组成(原子分数)
组成信息
化学式
NiPdF5
Ni
2.00 · 14.3%
Pd
2.00 · 14.3%
F
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.0819
eV/atom
形成能
-1.7396
eV/atom
校正后总能量
-60.5130
eV
原始总能量
-56.1850
eV

电子结构

间接带隙
0.0784
eV
直接带隙
0.0945
eV
费米能级态密度
1.5743
总磁矩
3.9713
μB

其他信息

原型 ID

ABC5_731_spg15

分解产物

PdF3 NiF2

计算时间

2023-07-14 03:55:23.026674

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: agm005746641).

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 agm005746641
data_agm005746641
_cell_length_a     5.24338
_cell_length_b     5.24338
_cell_length_c     7.97454
_cell_angle_alpha  107.15493
_cell_angle_beta   107.15493
_cell_angle_gamma  80.78860
_cell_volume       199.52800
_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
  Ni1 Ni 0.91775 0.58225 0.25000 1.00000
  Ni2 Ni 0.08225 0.41775 0.75000 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  F1 F 0.82019 0.90122 0.15505 1.00000
  F2 F 0.83929 0.26600 0.50820 1.00000
  F3 F 0.40122 0.32019 0.65505 1.00000
  F4 F 0.22424 0.27576 0.25000 1.00000
  F5 F 0.23400 0.66071 0.99180 1.00000
  F6 F 0.76600 0.33929 0.00820 1.00000
  F7 F 0.77576 0.72424 0.75000 1.00000
  F8 F 0.59878 0.67981 0.34495 1.00000
  F9 F 0.16071 0.73400 0.49180 1.00000
  F10 F 0.17981 0.09878 0.84495 1.00000
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