导航

HEAS Data Platform · 材料科学计算数据库

In3Ga3PbS8

Alexandria ALEX

Alex-ID: agm011662697 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式
In3Ga3PbS8
Alex-ID
agm011662697
元素数
4
位点数
15
空间群
C2 (#5)
晶系
monoclinic
体积
405.18
ų
晶胞参数 a
6.6073
Å
晶胞参数 b
6.6073
Å
晶胞参数 c
10.3003
Å
α 角
71.89
°
β 角
71.89
°
γ 角
80.71
°

组成

元素组成（原子分数）
组成信息
化学式
In3Ga3PbS8
In
3.00 · 20.0%
Ga
3.00 · 20.0%
Pb
1.00 · 6.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1096
eV/atom
形成能
-0.8469
eV/atom
校正后总能量
-66.8276
eV
原始总能量
-61.5199
eV

电子结构

间接带隙
0.9556
eV
直接带隙
0.9558
eV
费米能级态密度
-0.0286
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3D8_84_spg5

分解产物

Ga2PbS4 InS GaS

计算时间

2024-04-11 00:54:44.763576

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: agm011662697).

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 agm011662697
data_agm011662697
_cell_length_a     6.60732
_cell_length_b     6.60732
_cell_length_c     10.30026
_cell_angle_alpha  71.88904
_cell_angle_beta   71.88904
_cell_angle_gamma  80.71292
_cell_volume       405.17654
_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 0.74834 0.25166 0.50000 1.00000
  In2 In 0.69766 0.66765 0.27878 1.00000
  In3 In 0.33235 0.30234 0.72122 1.00000
  Ga1 Ga 0.93228 0.86633 0.79397 1.00000
  Ga2 Ga 0.13367 0.06772 0.20603 1.00000
  Ga3 Ga 0.15059 0.84941 0.50000 1.00000
  Pb1 Pb 0.69085 0.30915 0.00000 1.00000
  S1 S 0.16916 0.20883 0.37954 1.00000
  S2 S 0.70551 0.73710 0.00959 1.00000
  S3 S 0.27009 0.72233 0.30406 1.00000
  S4 S 0.94732 0.23465 0.73162 1.00000
  S5 S 0.79117 0.83084 0.62046 1.00000
  S6 S 0.26290 0.29449 0.99041 1.00000
  S7 S 0.76535 0.05268 0.26838 1.00000
  S8 S 0.27767 0.72991 0.69594 1.00000
获取直接链接