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Li4In4Ga3

Alexandria ALEX

Alex-ID: agm005705152 · 空间群: Immm (#71)

基础信息

化学式
Li4In4Ga3
Alex-ID
agm005705152
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
227.33
ų
晶胞参数 a
3.0911
Å
晶胞参数 b
8.1726
Å
晶胞参数 c
10.0030
Å
α 角
114.11
°
β 角
98.89
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4In4Ga3
Li
4.00 · 36.4%
In
4.00 · 36.4%
Ga
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.1208
eV/atom
形成能
-0.1069
eV/atom
校正后总能量
-28.9980
eV
原始总能量
-28.9980
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
3.6247
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

LiIn Li2Ga3 In

计算时间

2023-06-29 20:46:54.320814

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: agm005705152).

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 agm005705152
data_agm005705152
_cell_length_a     3.09113
_cell_length_b     8.17264
_cell_length_c     10.00298
_cell_angle_alpha  114.10758
_cell_angle_beta   98.88844
_cell_angle_gamma  89.99999
_cell_volume       227.33321
_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 0.73912 0.23914 0.47823 1.00000
  Li2 Li 0.26088 0.76086 0.52177 1.00000
  Li3 Li 0.50000 0.81645 0.00001 1.00000
  Li4 Li 0.50000 0.18355 0.99999 1.00000
  In1 In 0.64791 0.45519 0.29583 1.00000
  In2 In 0.35207 0.15932 0.70414 1.00000
  In3 In 0.35209 0.54481 0.70417 1.00000
  In4 In 0.64793 0.84068 0.29586 1.00000
  Ga1 Ga 0.89631 0.89631 0.79263 1.00000
  Ga2 Ga 0.10369 0.10369 0.20737 1.00000
  Ga3 Ga 0.00000 0.50000 0.00000 1.00000
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