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Li4Ni2C4SO16

Alexandria ALEX

Alex-ID: agm006227632 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式
Li4Ni2C4SO16
Alex-ID
agm006227632
元素数
5
位点数
54
空间群
Fddd (#70)
晶系
orthorhombic
体积
598.60
ų
晶胞参数 a
9.6775
Å
晶胞参数 b
9.5732
Å
晶胞参数 c
9.1776
Å
α 角
62.10
°
β 角
60.96
°
γ 角
56.94
°

组成

元素组成（原子分数）
组成信息
化学式
Li4Ni2C4SO16
Li
8.00 · 14.8%
Ni
4.00 · 7.4%
C
8.00 · 14.8%
S
2.00 · 3.7%
O
32.00 · 59.3%

能量与稳定性

凸包上方能量
0.1004
eV/atom
形成能
-1.8059
eV/atom
校正后总能量
-376.6746
eV
原始总能量
-344.2183
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
24.6208
总磁矩
3.7660
μB

其他信息

原型 ID

AB2C4D4E16_4_spg70

分解产物

Li2SO4 CO2 Li2CO3 LiO8 NiCO3

计算时间

2024-11-04 02:09:57

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: agm006227632).

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 agm006227632
data_agm006227632
_cell_length_a     9.67755
_cell_length_b     9.57321
_cell_length_c     9.17764
_cell_angle_alpha  62.10134
_cell_angle_beta   60.95613
_cell_angle_gamma  56.94253
_cell_volume       598.60363
_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 0.45967 0.04033 0.45967 1.00000
  Li2 Li 0.04169 0.45831 0.45831 1.00000
  Li3 Li 0.79169 0.20831 0.20831 1.00000
  Li4 Li 0.20967 0.79033 0.20967 1.00000
  Li5 Li 0.04033 0.45967 0.04033 1.00000
  Li6 Li 0.45831 0.04169 0.04169 1.00000
  Li7 Li 0.20831 0.79169 0.79169 1.00000
  Li8 Li 0.79033 0.20967 0.79033 1.00000
  Ni1 Ni 0.62500 0.62500 0.62500 1.00000
  Ni2 Ni 0.62500 0.62500 0.12500 1.00000
  Ni3 Ni 0.62500 0.12500 0.62500 1.00000
  Ni4 Ni 0.12500 0.62500 0.62500 1.00000
  C1 C 0.41895 0.41143 0.38640 1.00000
  C2 C 0.83857 0.83105 0.46678 1.00000
  C3 C 0.38640 0.78322 0.41895 1.00000
  C4 C 0.78322 0.38640 0.41143 1.00000
  C5 C 0.46678 0.86360 0.83857 1.00000
  C6 C 0.86360 0.46678 0.83105 1.00000
  C7 C 0.41143 0.41895 0.78322 1.00000
  C8 C 0.83105 0.83857 0.86360 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
  S2 S 0.25000 0.25000 0.25000 1.00000
  O1 O 0.43317 0.26869 0.51002 1.00000
  O2 O 0.80624 0.07917 0.05818 1.00000
  O3 O 0.55078 0.42174 0.25216 1.00000
  O4 O 0.82826 0.69922 0.47467 1.00000
  O5 O 0.25216 0.77533 0.55078 1.00000
  O6 O 0.70738 0.98030 0.46209 1.00000
  O7 O 0.05818 0.05641 0.80624 1.00000
  O8 O 0.07917 0.80624 0.05641 1.00000
  O9 O 0.85022 0.46209 0.98030 1.00000
  O10 O 0.77533 0.25216 0.42174 1.00000
  O11 O 0.98131 0.81683 0.46188 1.00000
  O12 O 0.05641 0.05818 0.07917 1.00000
  O13 O 0.51002 0.78812 0.43317 1.00000
  O14 O 0.78812 0.51002 0.26869 1.00000
  O15 O 0.26970 0.54262 0.39978 1.00000
  O16 O 0.46209 0.85022 0.70738 1.00000
  O17 O 0.78791 0.39978 0.54262 1.00000
  O18 O 0.98030 0.70738 0.85022 1.00000
  O19 O 0.46188 0.73998 0.98131 1.00000
  O20 O 0.73998 0.46188 0.81683 1.00000
  O21 O 0.19359 0.19182 0.17083 1.00000
  O22 O 0.26869 0.43317 0.78812 1.00000
  O23 O 0.47467 0.99784 0.82826 1.00000
  O24 O 0.39978 0.78791 0.26970 1.00000
  O25 O 0.17083 0.44376 0.19359 1.00000
  O26 O 0.19182 0.19359 0.44376 1.00000
  O27 O 0.54262 0.26970 0.78791 1.00000
  O28 O 0.99784 0.47467 0.69922 1.00000
  O29 O 0.42174 0.55078 0.77533 1.00000
  O30 O 0.69922 0.82826 0.99784 1.00000
  O31 O 0.44376 0.17083 0.19182 1.00000
  O32 O 0.81683 0.98131 0.73998 1.00000
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