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NaLi2I4

Alexandria ALEX

Alex-ID: agm096578469 · 空间群: C2/m (#12)

基础信息

化学式
NaLi2I4
Alex-ID
agm096578469
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
266.47
ų
晶胞参数 a
4.7079
Å
晶胞参数 b
6.5063
Å
晶胞参数 c
9.1854
Å
α 角
100.99
°
β 角
104.98
°
γ 角
89.93
°

组成

元素组成(原子分数)
组成信息
化学式
NaLi2I4
Na
1.00 · 14.3%
Li
2.00 · 28.6%
I
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0995
eV/atom
形成能
-0.9557
eV/atom
校正后总能量
-18.0370
eV
原始总能量
-18.0370
eV

电子结构

间接带隙
0.3690
eV
直接带隙
0.5557
eV
费米能级态密度
-0.2510
总磁矩
1.0122
μB

其他信息

原型 ID

AB2C4_168_spg1

分解产物

LiI I NaI

计算时间

2025-04-10 21:15:19

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: agm096578469).

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 agm096578469
data_agm096578469
_cell_length_a     4.70790
_cell_length_b     6.50631
_cell_length_c     9.18536
_cell_angle_alpha  100.99060
_cell_angle_beta   104.98138
_cell_angle_gamma  89.92703
_cell_volume       266.46693
_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
  Na1 Na 0.49743 0.50017 0.21440 1.00000
  Li1 Li 0.82485 0.00622 0.86018 1.00000
  Li2 Li 0.17869 0.99387 0.56842 1.00000
  I1 I 0.93763 0.77360 0.09507 1.00000
  I2 I 0.67617 0.76249 0.56321 1.00000
  I3 I 0.05824 0.22608 0.33330 1.00000
  I4 I 0.32699 0.23757 0.86542 1.00000
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