Li5Ni5(PbO6)2

Alexandria ALEX

Alex-ID: agm009669798 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Li5Ni5(PbO6)2

Alex-ID

agm009669798

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

242.36

Å³

晶胞参数 a

5.3205

晶胞参数 b

5.3205

晶胞参数 c

10.0996

α 角

84.34

β 角

84.34

γ 角

120.14

组成

元素组成（原子分数）

组成信息

化学式

Li5Ni5(PbO6)2

5.00 · 20.8%

2.00 · 8.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0169

eV/atom

形成能

-1.4046

eV/atom

校正后总能量

-139.1134

原始总能量

-119.8659

电子结构

间接带隙

0.2167

直接带隙

0.3280

费米能级态密度

0.2765

总磁矩

9.0000

μB

其他信息

原型 ID

A2B5C5D12_0_spg5

分解产物

LiNi5O6 Li2NiPb3O8 LiNi2O3 Li4PbO4

计算时间

2024-04-22 16:50:15.936826

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: agm009669798).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009669798
data_agm009669798
_cell_length_a     5.32046
_cell_length_b     5.32046
_cell_length_c     10.09964
_cell_angle_alpha  84.33735
_cell_angle_beta   84.33735
_cell_angle_gamma  120.14100
_cell_volume       242.35510
_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 0.32793 0.18754 0.75032 1.00000
  Li2 Li 0.19881 0.34278 0.25143 1.00000
  Li3 Li 0.81246 0.67207 0.24968 1.00000
  Li4 Li 0.65722 0.80119 0.74857 1.00000
  Li5 Li 0.08924 0.91076 0.50000 1.00000
  Ni1 Ni 0.91278 0.08722 0.00000 1.00000
  Ni2 Ni 0.49170 0.99814 0.25245 1.00000
  Ni3 Ni 0.00186 0.50830 0.74755 1.00000
  Ni4 Ni 0.58175 0.41825 0.00000 1.00000
  Ni5 Ni 0.41681 0.58319 0.50000 1.00000
  Pb1 Pb 0.74846 0.25154 0.50000 1.00000
  Pb2 Pb 0.24681 0.75319 0.00000 1.00000
  O1 O 0.74408 0.91789 0.38189 1.00000
  O2 O 0.08211 0.25592 0.61811 1.00000
  O3 O 0.64274 0.14813 0.87751 1.00000
  O4 O 0.85187 0.35726 0.12249 1.00000
  O5 O 0.45608 0.28935 0.37599 1.00000
  O6 O 0.71065 0.54392 0.62401 1.00000
  O7 O 0.28011 0.44987 0.87930 1.00000
  O8 O 0.55013 0.71989 0.12070 1.00000
  O9 O 0.15281 0.61928 0.37628 1.00000
  O10 O 0.38072 0.84719 0.62372 1.00000
  O11 O 0.94952 0.78690 0.87438 1.00000
  O12 O 0.21310 0.05048 0.12562 1.00000

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