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LiNd(InI3)2

Alexandria ALEX

Alex-ID: agm004962425 · 空间群: R3 (#146)

基础信息

化学式
LiNd(InI3)2
Alex-ID
agm004962425
元素数
4
位点数
10
空间群
R3 (#146)
晶系
trigonal
体积
428.42
ų
晶胞参数 a
8.3631
Å
晶胞参数 b
8.3642
Å
晶胞参数 c
8.5641
Å
α 角
60.76
°
β 角
60.77
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiNd(InI3)2
Li
1.00 · 10.0%
Nd
1.00 · 10.0%
In
2.00 · 20.0%
I
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-0.9590
eV/atom
校正后总能量
-31.1167
eV
原始总能量
-31.1167
eV

电子结构

间接带隙
2.5713
eV
直接带隙
2.6225
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_266_spg146

分解产物

NdIn2I5 LiI

计算时间

2022-07-26 16:37:34.791425

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: agm004962425).

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 agm004962425
data_agm004962425
_cell_length_a     8.36312
_cell_length_b     8.36418
_cell_length_c     8.56414
_cell_angle_alpha  60.75909
_cell_angle_beta   60.76605
_cell_angle_gamma  59.99999
_cell_volume       428.42138
_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 0.81552 0.81568 0.55340 1.00000
  Nd1 Nd 0.32312 0.32317 0.03054 1.00000
  In1 In 0.52865 0.52860 0.41413 1.00000
  In2 In 0.02406 0.02397 0.92794 1.00000
  I1 I 0.58676 0.16621 0.26995 1.00000
  I2 I 0.16616 0.97706 0.27007 1.00000
  I3 I 0.97715 0.58666 0.27003 1.00000
  I4 I 0.47758 0.67618 0.75956 1.00000
  I5 I 0.67613 0.08649 0.75981 1.00000
  I6 I 0.08647 0.47759 0.75977 1.00000
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