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Ag2S13

Alexandria ALEX

Alex-ID: agm010127296 · 空间群: P1 (#1)

基础信息

化学式
Ag2S13
Alex-ID
agm010127296
元素数
2
位点数
15
空间群
P1 (#1)
晶系
triclinic
体积
553.67
ų
晶胞参数 a
7.0970
Å
晶胞参数 b
8.3971
Å
晶胞参数 c
9.8042
Å
α 角
104.50
°
β 角
91.30
°
γ 角
101.03
°

组成

元素组成(原子分数)
组成信息
化学式
Ag2S13
Ag
2.00 · 13.3%
S
13.00 · 86.7%

能量与稳定性

凸包上方能量
0.0684
eV/atom
形成能
-0.4646
eV/atom
校正后总能量
-66.3286
eV
原始总能量
-57.7036
eV

电子结构

间接带隙
0.5442
eV
直接带隙
0.5833
eV
费米能级态密度
-0.5159
总磁矩
0.0000
μB

其他信息

原型 ID

A2B13_387_spg1

分解产物

AgS2 AgS9

计算时间

2025-01-13 20:14:13

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: agm010127296).

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 agm010127296
data_agm010127296
_cell_length_a     7.09700
_cell_length_b     8.39706
_cell_length_c     9.80417
_cell_angle_alpha  104.50224
_cell_angle_beta   91.30052
_cell_angle_gamma  101.02704
_cell_volume       553.67447
_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
  Ag1 Ag 0.71229 0.43487 0.35883 1.00000
  Ag2 Ag 0.49385 0.51673 0.68666 1.00000
  S1 S 0.40692 0.30184 0.45996 1.00000
  S2 S 0.52129 0.44201 0.04294 1.00000
  S3 S 0.17753 0.35312 0.35694 1.00000
  S4 S 0.93353 0.21140 0.39265 1.00000
  S5 S 0.84556 0.84677 0.62612 1.00000
  S6 S 0.47226 0.63375 0.95062 1.00000
  S7 S 0.82561 0.59763 0.62545 1.00000
  S8 S 0.78312 0.52645 0.14342 1.00000
  S9 S 0.10859 0.00417 0.09867 1.00000
  S10 S 0.90342 0.95913 0.22369 1.00000
  S11 S 0.08106 0.99556 0.75406 1.00000
  S12 S 0.22251 0.55403 0.83269 1.00000
  S13 S 0.01245 0.12255 0.94729 1.00000
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