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LiGaI2

Alexandria ALEX

Alex-ID: agm005646884 · 空间群: Pnma (#62)

基础信息

化学式
LiGaI2
Alex-ID
agm005646884
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
576.60
ų
晶胞参数 a
4.4044
Å
晶胞参数 b
7.7091
Å
晶胞参数 c
16.9816
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiGaI2
Li
4.00 · 25.0%
Ga
4.00 · 25.0%
I
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0426
eV/atom
形成能
-0.7447
eV/atom
校正后总能量
-44.0888
eV
原始总能量
-44.0888
eV

电子结构

间接带隙
2.5390
eV
直接带隙
2.6960
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_889_spg62

分解产物

Ga2I3 Ga LiI

计算时间

2023-07-12 06:31:47.002166

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: agm005646884).

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 agm005646884
data_agm005646884
_cell_length_a     4.40439
_cell_length_b     7.70915
_cell_length_c     16.98161
_cell_angle_alpha  89.99974
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       576.59572
_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 0.00013 0.61545 0.05164 1.00000
  Li2 Li 0.99986 0.11545 0.44836 1.00000
  Li3 Li 0.50013 0.88455 0.94836 1.00000
  Li4 Li 0.49986 0.38455 0.55164 1.00000
  Ga1 Ga 0.00734 0.84527 0.67857 1.00000
  Ga2 Ga 0.50734 0.65473 0.32143 1.00000
  Ga3 Ga 0.99267 0.34527 0.82144 1.00000
  Ga4 Ga 0.49267 0.15473 0.17856 1.00000
  I1 I 0.49965 0.53354 0.69901 1.00000
  I2 I 0.99965 0.96646 0.30099 1.00000
  I3 I 0.50036 0.03354 0.80099 1.00000
  I4 I 0.00036 0.46646 0.19901 1.00000
  I5 I 0.49945 0.02168 0.53949 1.00000
  I6 I 0.00054 0.97830 0.03950 1.00000
  I7 I 0.50054 0.52170 0.96050 1.00000
  I8 I 0.99945 0.47832 0.46051 1.00000
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