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Li2Cr3NiO8

Alexandria ALEX

Alex-ID: agm005285485 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Li2Cr3NiO8
Alex-ID
agm005285485
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
145.40
ų
晶胞参数 a
5.9449
Å
晶胞参数 b
5.9449
Å
晶胞参数 c
5.9449
Å
α 角
59.06
°
β 角
59.06
°
γ 角
59.06
°

组成

元素组成（原子分数）
组成信息
化学式
Li2Cr3NiO8
Li
2.00 · 14.3%
Cr
3.00 · 21.4%
Ni
1.00 · 7.1%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0673
eV/atom
形成能
-1.9456
eV/atom
校正后总能量
-105.3862
eV
原始总能量
-91.5648
eV

电子结构

间接带隙
0.8262
eV
直接带隙
0.8755
eV
费米能级态密度
-0.0920
总磁矩
7.9954
μB

其他信息

原型 ID

AB2C3D8_5_spg160

分解产物

Cr2NiO4 Li2CrO4

计算时间

2023-05-06 15:48:37.875587

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: agm005285485).

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 agm005285485
data_agm005285485
_cell_length_a     5.94492
_cell_length_b     5.94492
_cell_length_c     5.94492
_cell_angle_alpha  59.06355
_cell_angle_beta   59.06355
_cell_angle_gamma  59.06355
_cell_volume       145.39504
_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 0.12305 0.12305 0.12305 1.00000
  Li2 Li 0.50094 0.50094 0.50094 1.00000
  Cr1 Cr 0.49824 0.00598 0.49824 1.00000
  Cr2 Cr 0.49824 0.49824 0.00598 1.00000
  Cr3 Cr 0.00598 0.49824 0.49824 1.00000
  Ni1 Ni 0.87818 0.87818 0.87818 1.00000
  O1 O 0.25987 0.25987 0.25987 1.00000
  O2 O 0.70753 0.24953 0.24953 1.00000
  O3 O 0.24953 0.24953 0.70753 1.00000
  O4 O 0.24953 0.70753 0.24953 1.00000
  O5 O 0.75026 0.28806 0.75026 1.00000
  O6 O 0.75026 0.75026 0.28806 1.00000
  O7 O 0.28806 0.75026 0.75026 1.00000
  O8 O 0.74031 0.74031 0.74031 1.00000
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