Li4Ni3RuO8

Alexandria ALEX

Alex-ID: agm011672016 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Li4Ni3RuO8

Alex-ID

agm011672016

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

298.31

Å³

晶胞参数 a

5.1479

晶胞参数 b

7.8852

晶胞参数 c

7.8891

α 角

81.79

β 角

83.88

γ 角

70.57

组成

元素组成（原子分数）

组成信息

化学式

Li4Ni3RuO8

8.00 · 25.0%

6.00 · 18.8%

2.00 · 6.3%

16.00 · 50.0%

能量与稳定性

凸包上方能量

0.0294

eV/atom

形成能

-1.5128

eV/atom

校正后总能量

-196.3076

原始总能量

-172.0870

电子结构

间接带隙

0.0187

直接带隙

0.1326

费米能级态密度

6.0582

总磁矩

16.0508

μB

其他信息

原型 ID

AB3C4D8_23_spg2

分解产物

Li3Ni2RuO6 LiNi5O6 Li4NiRuO6

计算时间

2024-12-22 04:06:55

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: agm011672016).

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 agm011672016
data_agm011672016
_cell_length_a     5.14788
_cell_length_b     7.88517
_cell_length_c     7.88912
_cell_angle_alpha  81.78940
_cell_angle_beta   83.87819
_cell_angle_gamma  70.57294
_cell_volume       298.30605
_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 0.50913 0.66783 0.93751 1.00000
  Li2 Li 0.49992 0.44914 0.69805 1.00000
  Li3 Li 0.50008 0.55086 0.30195 1.00000
  Li4 Li 0.49489 0.05661 0.83169 1.00000
  Li5 Li 0.49255 0.19975 0.42748 1.00000
  Li6 Li 0.49087 0.33217 0.06249 1.00000
  Li7 Li 0.50745 0.80025 0.57252 1.00000
  Li8 Li 0.50511 0.94339 0.16831 1.00000
  Ni1 Ni 0.00057 0.38050 0.88127 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.99943 0.61950 0.11873 1.00000
  Ni4 Ni 0.00130 0.25764 0.24151 1.00000
  Ni5 Ni 0.99870 0.74236 0.75849 1.00000
  Ni6 Ni 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.99879 0.12913 0.62920 1.00000
  Ru2 Ru 0.00121 0.87087 0.37080 1.00000
  O1 O 0.24582 0.53080 0.90602 1.00000
  O2 O 0.77619 0.58481 0.70917 1.00000
  O3 O 0.23327 0.66927 0.52044 1.00000
  O4 O 0.76706 0.20607 0.83249 1.00000
  O5 O 0.23123 0.27256 0.64934 1.00000
  O6 O 0.22381 0.41519 0.29083 1.00000
  O7 O 0.76673 0.33073 0.47956 1.00000
  O8 O 0.23220 0.92029 0.77226 1.00000
  O9 O 0.22594 0.02964 0.41497 1.00000
  O10 O 0.75418 0.46920 0.09398 1.00000
  O11 O 0.77406 0.97036 0.58503 1.00000
  O12 O 0.22141 0.15237 0.02862 1.00000
  O13 O 0.76780 0.07971 0.22774 1.00000
  O14 O 0.23294 0.79393 0.16751 1.00000
  O15 O 0.76877 0.72744 0.35066 1.00000
  O16 O 0.77859 0.84763 0.97138 1.00000

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