导航

HEAS Data Platform · 材料科学计算数据库

Li2FeNiO4

Alexandria ALEX

Alex-ID: agm010312034 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Li2FeNiO4
Alex-ID
agm010312034
元素数
4
位点数
16
空间群
P-1 (#2)
晶系
triclinic
体积
144.86
ų
晶胞参数 a
2.9656
Å
晶胞参数 b
5.1131
Å
晶胞参数 c
10.0746
Å
α 角
99.65
°
β 角
91.61
°
γ 角
105.27
°

组成

元素组成（原子分数）
组成信息
化学式
Li2FeNiO4
Li
4.00 · 25.0%
Fe
2.00 · 12.5%
Ni
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.7114
eV/atom
校正后总能量
-103.1968
eV
原始总能量
-87.7845
eV

电子结构

间接带隙
0.5119
eV
直接带隙
0.7025
eV
费米能级态密度
-0.1042
总磁矩
12.0000
μB

其他信息

原型 ID

ABC2D4_319_spg12

分解产物

Li2FeNiO4

计算时间

2025-01-26 05:21:40

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: agm010312034).

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 agm010312034
data_agm010312034
_cell_length_a     2.96557
_cell_length_b     5.11314
_cell_length_c     10.07464
_cell_angle_alpha  99.65021
_cell_angle_beta   91.61358
_cell_angle_gamma  105.27332
_cell_volume       144.86419
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.49527 0.99155 0.24374 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Li4 Li 0.50473 0.00845 0.75626 1.00000
  Fe1 Fe 0.76157 0.50860 0.62982 1.00000
  Fe2 Fe 0.23843 0.49140 0.37018 1.00000
  Ni1 Ni 0.26383 0.50552 0.87847 1.00000
  Ni2 Ni 0.73617 0.49448 0.12153 1.00000
  O1 O 0.08473 0.26344 0.18444 1.00000
  O2 O 0.63359 0.26557 0.44004 1.00000
  O3 O 0.15776 0.28124 0.69810 1.00000
  O4 O 0.61536 0.28184 0.94339 1.00000
  O5 O 0.36641 0.73443 0.55996 1.00000
  O6 O 0.91527 0.73656 0.81556 1.00000
  O7 O 0.38464 0.71816 0.05661 1.00000
  O8 O 0.84224 0.71876 0.30190 1.00000
获取直接链接