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Li2NiPdF6

Alexandria ALEX

Alex-ID: agm004956972 · 空间群: P1 (#1)

基础信息

化学式
Li2NiPdF6
Alex-ID
agm004956972
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
119.70
ų
晶胞参数 a
5.5442
Å
晶胞参数 b
4.9469
Å
晶胞参数 c
6.1242
Å
α 角
66.55
°
β 角
53.79
°
γ 角
64.20
°

组成

元素组成(原子分数)
组成信息
化学式
Li2NiPdF6
Li
2.00 · 20.0%
Ni
1.00 · 10.0%
Pd
1.00 · 10.0%
F
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0504
eV/atom
形成能
-2.3030
eV/atom
校正后总能量
-46.3574
eV
原始总能量
-44.1934
eV

电子结构

间接带隙
1.0507
eV
直接带隙
1.0622
eV
费米能级态密度
-0.0388
总磁矩
1.9431
μB

其他信息

原型 ID

ABC2D6_622_spg1

分解产物

Li2NiF4 PdF2

计算时间

2022-07-25 08:56:18.883109

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: agm004956972).

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 agm004956972
data_agm004956972
_cell_length_a     5.54418
_cell_length_b     4.94685
_cell_length_c     6.12422
_cell_angle_alpha  66.55482
_cell_angle_beta   53.79078
_cell_angle_gamma  64.20012
_cell_volume       119.70273
_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
  Li1 Li 0.48080 0.52781 0.41262 1.00000
  Li2 Li 0.98369 0.05878 0.92513 1.00000
  Ni1 Ni 0.33077 0.32111 0.03209 1.00000
  Pd1 Pd 0.81806 0.82259 0.53820 1.00000
  F1 F 0.56854 0.28544 0.19025 1.00000
  F2 F 0.23315 0.91131 0.28509 1.00000
  F3 F 0.89661 0.59779 0.27660 1.00000
  F4 F 0.40254 0.73545 0.78332 1.00000
  F5 F 0.75093 0.05131 0.78512 1.00000
  F6 F 0.19650 0.35000 0.78678 1.00000
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