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Li2CrNiO4

Alexandria ALEX

Alex-ID: agm003262467 · 空间群: I-4m2 (#119)

基础信息

化学式
Li2CrNiO4
Alex-ID
agm003262467
元素数
4
位点数
8
空间群
I-4m2 (#119)
晶系
tetragonal
体积
70.37
ų
晶胞参数 a
5.1566
Å
晶胞参数 b
5.1565
Å
晶胞参数 c
5.1582
Å
α 角
133.75
°
β 角
133.75
°
γ 角
67.48
°

组成

元素组成(原子分数)
组成信息
化学式
Li2CrNiO4
Li
2.00 · 25.0%
Cr
1.00 · 12.5%
Ni
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0597
eV/atom
形成能
-1.8469
eV/atom
校正后总能量
-53.8427
eV
原始总能量
-46.8565
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
1.9849
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D4_35_spg8

分解产物

Li3CrO4 LiCrO2 NiO

计算时间

2021-12-03 07:36:30.713456

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: agm003262467).

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 agm003262467
data_agm003262467
_cell_length_a     5.15655
_cell_length_b     5.15655
_cell_length_c     5.15818
_cell_angle_alpha  133.75091
_cell_angle_beta   133.75088
_cell_angle_gamma  67.47644
_cell_volume       70.36748
_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 0.25001 0.74999 0.50000 1.00000
  Li2 Li 0.50001 0.49999 0.00000 1.00000
  Cr1 Cr 0.75005 0.24995 0.50000 1.00000
  Ni1 Ni 0.99992 0.00007 1.00000 1.00000
  O1 O 0.51832 0.01829 0.49992 1.00000
  O2 O 0.23241 0.23243 0.99998 1.00000
  O3 O 0.98171 0.48168 0.50008 1.00000
  O4 O 0.76757 0.76759 0.00002 1.00000
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