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HEAS Data Platform · 材料科学计算数据库

Li7IN2

Alexandria ALEX

Alex-ID: agm005244839 · 空间群: Fd-3m (#227)

Alexandria Database API

基础信息

化学式
Li7IN2
Alex-ID
agm005244839
元素数
3
位点数
20
空间群
Fd-3m (#227)
晶系
cubic
体积
347.66
ų
晶胞参数 a
7.8926
Å
晶胞参数 b
7.8926
Å
晶胞参数 c
7.8926
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Li7IN2
Li
14.00 · 70.0%
I
2.00 · 10.0%
N
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.7791
eV/atom
形成能
0.1617
eV/atom
校正后总能量
-58.4706
eV
原始总能量
-58.4706
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
11.7580
总磁矩
0.2829
μB

其他信息

原型 ID

AB2C7_145_spg227

分解产物

Li7IN2

计算时间

2023-05-08 04:05:01.859990

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: agm005244839).

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 agm005244839
data_agm005244839
_cell_length_a     7.89265
_cell_length_b     7.89265
_cell_length_c     7.89265
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       347.65893
_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 0.50000 0.50000 0.50000 1.00000
  Li2 Li 0.75000 0.75000 0.75000 1.00000
  Li3 Li 0.48484 0.48484 0.01516 1.00000
  Li4 Li 0.76516 0.23484 0.76516 1.00000
  Li5 Li 0.23484 0.76516 0.23484 1.00000
  Li6 Li 0.23484 0.23484 0.76516 1.00000
  Li7 Li 0.23484 0.76516 0.76516 1.00000
  Li8 Li 0.76516 0.23484 0.23484 1.00000
  Li9 Li 0.01516 0.48484 0.48484 1.00000
  Li10 Li 0.48484 0.01516 0.48484 1.00000
  Li11 Li 0.01516 0.48484 0.01516 1.00000
  Li12 Li 0.48484 0.01516 0.01516 1.00000
  Li13 Li 0.76516 0.76516 0.23484 1.00000
  Li14 Li 0.01516 0.01516 0.48484 1.00000
  I1 I 0.25000 0.25000 0.25000 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  N1 N 0.12500 0.12500 0.12500 1.00000
  N2 N 0.12500 0.62500 0.12500 1.00000
  N3 N 0.12500 0.12500 0.62500 1.00000
  N4 N 0.62500 0.12500 0.12500 1.00000
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