Li4CrNi3O8

Alexandria ALEX

Alex-ID: agm011679062 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li4CrNi3O8

Alex-ID

agm011679062

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

141.65

Å³

晶胞参数 a

6.4938

晶胞参数 b

5.8858

晶胞参数 c

5.8851

α 角

121.13

β 角

76.99

γ 角

131.55

组成

元素组成（原子分数）

组成信息

化学式

Li4CrNi3O8

4.00 · 25.0%

1.00 · 6.3%

3.00 · 18.8%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0343

eV/atom

形成能

-1.6211

eV/atom

校正后总能量

-100.2343

原始总能量

-86.1110

电子结构

间接带隙

0.0000

直接带隙

0.0351

费米能级态密度

4.8959

总磁矩

6.0000

μB

其他信息

原型 ID

AB3C4D8_63_spg12

分解产物

LiNi2O3 LiNi5O6 Li3CrO4

计算时间

2024-05-08 15:48:31.888826

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: agm011679062).

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 agm011679062
data_agm011679062
_cell_length_a     6.49377
_cell_length_b     5.88579
_cell_length_c     5.88505
_cell_angle_alpha  121.13280
_cell_angle_beta   76.98830
_cell_angle_gamma  131.54509
_cell_volume       141.64575
_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 0.50278 0.74823 0.75435 1.00000
  Li2 Li 0.49722 0.25177 0.24565 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 0.00000 0.00000 0.50000 1.00000
  Cr1 Cr 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50005 0.75006 0.24997 1.00000
  Ni3 Ni 0.49995 0.24994 0.75003 1.00000
  O1 O 0.23294 0.37860 0.38180 1.00000
  O2 O 0.76706 0.62140 0.61820 1.00000
  O3 O 0.23295 0.85105 0.85432 1.00000
  O4 O 0.76705 0.14895 0.14568 1.00000
  O5 O 0.73213 0.62313 0.10874 1.00000
  O6 O 0.26787 0.37687 0.89126 1.00000
  O7 O 0.25593 0.86524 0.39107 1.00000
  O8 O 0.74407 0.13476 0.60893 1.00000

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