导航

HEAS Data Platform · 材料科学计算数据库

InAg2GeS4

Alexandria ALEX

Alex-ID: agm004785387 · 空间群: I-4 (#82)

基础信息

化学式
InAg2GeS4
Alex-ID
agm004785387
元素数
4
位点数
8
空间群
I-4 (#82)
晶系
tetragonal
体积
197.29
ų
晶胞参数 a
5.8830
Å
晶胞参数 b
5.8844
Å
晶胞参数 c
7.0564
Å
α 角
114.65
°
β 角
114.64
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
InAg2GeS4
In
1.00 · 12.5%
Ag
2.00 · 25.0%
Ge
1.00 · 12.5%
S
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0818
eV/atom
形成能
-0.5865
eV/atom
校正后总能量
-34.2910
eV
原始总能量
-31.6371
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
3.2720
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_36_spg42

分解产物

GeS2 InAgS2 Ag

计算时间

2023-01-30 17:02:11.361070

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: agm004785387).

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 agm004785387
data_agm004785387
_cell_length_a     5.88299
_cell_length_b     5.88444
_cell_length_c     7.05644
_cell_angle_alpha  114.64717
_cell_angle_beta   114.64028
_cell_angle_gamma  89.99522
_cell_volume       197.29227
_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 0.98593 0.48587 0.97180 1.00000
  Ag1 Ag 0.48590 0.98610 0.97176 1.00000
  Ag2 Ag 0.23590 0.23574 0.47160 1.00000
  Ge1 Ge 0.73579 0.73581 0.47189 1.00000
  S1 S 0.62195 0.61363 0.71418 1.00000
  S2 S 0.85814 0.37981 0.22952 1.00000
  S3 S 0.37147 0.84970 0.22939 1.00000
  S4 S 0.09197 0.10039 0.71396 1.00000
获取直接链接