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Ag15As4S16Br3

Alexandria ALEX

Alex-ID: agm008691998 · 空间群: I-43d (#220)

Alexandria Database API

基础信息

化学式
Ag15As4S16Br3
Alex-ID
agm008691998
元素数
4
位点数
76
空间群
I-43d (#220)
晶系
cubic
体积
1,798.43
ų
晶胞参数 a
13.2690
Å
晶胞参数 b
13.2690
Å
晶胞参数 c
13.2690
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ag15As4S16Br3
Ag
30.00 · 39.5%
As
8.00 · 10.5%
S
32.00 · 42.1%
Br
6.00 · 7.9%

能量与稳定性

凸包上方能量
0.0055
eV/atom
形成能
-0.3925
eV/atom
校正后总能量
-294.6798
eV
原始总能量
-273.4490
eV

电子结构

间接带隙
0.6550
eV
直接带隙
0.6850
eV
费米能级态密度
-1.7256
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C15D16_0_spg220

分解产物

Ag3AsS4 AgBr

计算时间

2025-02-26 05:08:00

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: agm008691998).

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 agm008691998
data_agm008691998
_cell_length_a     13.26900
_cell_length_b     13.26900
_cell_length_c     13.26900
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1798.42845
_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 0.34036 0.80859 0.71385 1.00000
  Ag2 Ag 0.25000 0.62500 0.37500 1.00000
  Ag3 Ag 0.80859 0.71385 0.34036 1.00000
  Ag4 Ag 0.71385 0.34036 0.80859 1.00000
  Ag5 Ag 0.84036 0.21385 0.30859 1.00000
  Ag6 Ag 0.19141 0.40526 0.53176 1.00000
  Ag7 Ag 0.90526 0.69141 0.03176 1.00000
  Ag8 Ag 0.53176 0.19141 0.40526 1.00000
  Ag9 Ag 0.62651 0.78615 0.59474 1.00000
  Ag10 Ag 0.03176 0.90526 0.69141 1.00000
  Ag11 Ag 0.37349 0.65964 0.96824 1.00000
  Ag12 Ag 0.87500 0.12500 0.75000 1.00000
  Ag13 Ag 0.69141 0.03176 0.90526 1.00000
  Ag14 Ag 0.12651 0.09474 0.28615 1.00000
  Ag15 Ag 0.15964 0.87349 0.46824 1.00000
  Ag16 Ag 0.65964 0.96824 0.37349 1.00000
  Ag17 Ag 0.21385 0.30859 0.84036 1.00000
  Ag18 Ag 0.09474 0.28615 0.12651 1.00000
  Ag19 Ag 0.37500 0.25000 0.62500 1.00000
  Ag20 Ag 0.75000 0.87500 0.12500 1.00000
  Ag21 Ag 0.96824 0.37349 0.65964 1.00000
  Ag22 Ag 0.87349 0.46824 0.15964 1.00000
  Ag23 Ag 0.78615 0.59474 0.62651 1.00000
  Ag24 Ag 0.30859 0.84036 0.21385 1.00000
  Ag25 Ag 0.46824 0.15964 0.87349 1.00000
  Ag26 Ag 0.59474 0.62651 0.78615 1.00000
  Ag27 Ag 0.12500 0.75000 0.87500 1.00000
  Ag28 Ag 0.28615 0.12651 0.09474 1.00000
  Ag29 Ag 0.40526 0.53176 0.19141 1.00000
  Ag30 Ag 0.62500 0.37500 0.25000 1.00000
  As1 As 0.50000 0.00000 0.09670 1.00000
  As2 As 0.09670 0.50000 0.00000 1.00000
  As3 As 0.90330 0.90330 0.90330 1.00000
  As4 As 0.40330 0.40330 0.40330 1.00000
  As5 As 0.00000 0.59670 0.50000 1.00000
  As6 As 0.00000 0.09670 0.50000 1.00000
  As7 As 0.50000 0.00000 0.59670 1.00000
  As8 As 0.59670 0.50000 0.00000 1.00000
  S1 S 0.26598 0.62877 0.18664 1.00000
  S2 S 0.36279 0.23402 0.42066 1.00000
  S3 S 0.43077 0.50000 0.00000 1.00000
  S4 S 0.57934 0.44213 0.81336 1.00000
  S5 S 0.76598 0.68664 0.12877 1.00000
  S6 S 0.93077 0.50000 0.00000 1.00000
  S7 S 0.50000 0.00000 0.43077 1.00000
  S8 S 0.13721 0.55787 0.87123 1.00000
  S9 S 0.56923 0.56923 0.56923 1.00000
  S10 S 0.31336 0.94213 0.07934 1.00000
  S11 S 0.07934 0.31336 0.94213 1.00000
  S12 S 0.63721 0.37123 0.05787 1.00000
  S13 S 0.00000 0.93077 0.50000 1.00000
  S14 S 0.86279 0.92066 0.73402 1.00000
  S15 S 0.55787 0.87123 0.13721 1.00000
  S16 S 0.12877 0.76598 0.68664 1.00000
  S17 S 0.87123 0.13721 0.55787 1.00000
  S18 S 0.37123 0.05787 0.63721 1.00000
  S19 S 0.44213 0.81336 0.57934 1.00000
  S20 S 0.05787 0.63721 0.37123 1.00000
  S21 S 0.00000 0.43077 0.50000 1.00000
  S22 S 0.06923 0.06923 0.06923 1.00000
  S23 S 0.92066 0.73402 0.86279 1.00000
  S24 S 0.73402 0.86279 0.92066 1.00000
  S25 S 0.62877 0.18664 0.26598 1.00000
  S26 S 0.50000 0.00000 0.93077 1.00000
  S27 S 0.42066 0.36279 0.23402 1.00000
  S28 S 0.81336 0.57934 0.44213 1.00000
  S29 S 0.94213 0.07934 0.31336 1.00000
  S30 S 0.18664 0.26598 0.62877 1.00000
  S31 S 0.68664 0.12877 0.76598 1.00000
  S32 S 0.23402 0.42066 0.36279 1.00000
  Br1 Br 0.62500 0.75000 0.37500 1.00000
  Br2 Br 0.25000 0.12500 0.87500 1.00000
  Br3 Br 0.37500 0.62500 0.75000 1.00000
  Br4 Br 0.12500 0.87500 0.25000 1.00000
  Br5 Br 0.87500 0.25000 0.12500 1.00000
  Br6 Br 0.75000 0.37500 0.62500 1.00000
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