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InAgS5

Alexandria ALEX

Alex-ID: agm005756623 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
InAgS5
Alex-ID
agm005756623
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
345.40
ų
晶胞参数 a
5.5368
Å
晶胞参数 b
5.5368
Å
晶胞参数 c
12.4027
Å
α 角
105.36
°
β 角
105.36
°
γ 角
97.36
°

组成

元素组成（原子分数）
组成信息
化学式
InAgS5
In
2.00 · 14.3%
Ag
2.00 · 14.3%
S
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1730
eV/atom
形成能
-0.4996
eV/atom
校正后总能量
-59.5113
eV
原始总能量
-52.8767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
5.0307
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_1085_spg15

分解产物

In5AgS8 InAgS2 AgS9

计算时间

2023-07-15 05:44:16.780703

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: agm005756623).

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 agm005756623
data_agm005756623
_cell_length_a     5.53675
_cell_length_b     5.53675
_cell_length_c     12.40272
_cell_angle_alpha  105.36278
_cell_angle_beta   105.36276
_cell_angle_gamma  97.35529
_cell_volume       345.40080
_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 0.63357 0.36643 0.75000 1.00000
  In2 In 0.36643 0.63357 0.25000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  S1 S 0.09604 0.42042 0.70934 1.00000
  S2 S 0.56483 0.83070 0.48335 1.00000
  S3 S 0.42042 0.09604 0.20934 1.00000
  S4 S 0.18109 0.81891 0.75000 1.00000
  S5 S 0.16930 0.43517 0.01665 1.00000
  S6 S 0.83070 0.56483 0.98335 1.00000
  S7 S 0.81891 0.18109 0.25000 1.00000
  S8 S 0.57958 0.90396 0.79066 1.00000
  S9 S 0.43517 0.16930 0.51665 1.00000
  S10 S 0.90396 0.57958 0.29066 1.00000
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