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InGaNi3S2

Alexandria ALEX

Alex-ID: agm050836045 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
InGaNi3S2
Alex-ID
agm050836045
元素数
4
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
108.46
ų
晶胞参数 a
5.4968
Å
晶胞参数 b
5.4968
Å
晶胞参数 c
5.4968
Å
α 角
56.69
°
β 角
56.69
°
γ 角
56.69
°

组成

元素组成（原子分数）
组成信息
化学式
InGaNi3S2
In
1.00 · 14.3%
Ga
1.00 · 14.3%
Ni
3.00 · 42.9%
S
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0209
eV/atom
形成能
-0.5977
eV/atom
校正后总能量
-35.5896
eV
原始总能量
-34.2627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
4.0638
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D3_233_spg166

分解产物

In2Ni3S2 Ga9Ni13 Ni3S2 Ga2S3

计算时间

2024-09-13 13:06:44.899375

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: agm050836045).

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 agm050836045
data_agm050836045
_cell_length_a     5.49677
_cell_length_b     5.49677
_cell_length_c     5.49677
_cell_angle_alpha  56.68985
_cell_angle_beta   56.68985
_cell_angle_gamma  56.68985
_cell_volume       108.46098
_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
  In1 In 0.50000 0.50000 0.50000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.00000 0.50000 1.00000
  Ni2 Ni 0.00000 0.50000 0.50000 1.00000
  Ni3 Ni 0.50000 0.50000 0.00000 1.00000
  S1 S 0.21951 0.21951 0.21951 1.00000
  S2 S 0.78049 0.78049 0.78049 1.00000
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