导航

HEAS Data Platform · 材料科学计算数据库

Ag4PS8

Alexandria ALEX

Alex-ID: agm097364342 · 空间群: P1 (#1)

基础信息

化学式
Ag4PS8
Alex-ID
agm097364342
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
322.39
ų
晶胞参数 a
4.2451
Å
晶胞参数 b
10.2648
Å
晶胞参数 c
9.8036
Å
α 角
126.75
°
β 角
73.62
°
γ 角
108.36
°

组成

元素组成(原子分数)
组成信息
化学式
Ag4PS8
Ag
4.00 · 30.8%
P
1.00 · 7.7%
S
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.2203
eV/atom
形成能
-0.2856
eV/atom
校正后总能量
-53.5476
eV
原始总能量
-48.2399
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
2.2612
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1412_spg1

分解产物

AgS9 Ag3PS4 AgS2

计算时间

2025-06-18 04:32:45

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: agm097364342).

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 agm097364342
data_agm097364342
_cell_length_a     4.24515
_cell_length_b     10.26480
_cell_length_c     9.80362
_cell_angle_alpha  126.75395
_cell_angle_beta   73.61966
_cell_angle_gamma  108.35967
_cell_volume       322.38744
_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 0.00751 0.86196 0.88293 1.00000
  Ag2 Ag 0.94309 0.03769 0.60143 1.00000
  Ag3 Ag 0.03227 0.64259 0.98838 1.00000
  Ag4 Ag 0.02999 0.35703 0.40208 1.00000
  P1 P 0.54717 0.01826 0.98940 1.00000
  S1 S 0.22869 0.24290 0.52852 1.00000
  S2 S 0.70171 0.20182 0.93454 1.00000
  S3 S 0.38219 0.67910 0.32891 1.00000
  S4 S 0.72519 0.58970 0.64983 1.00000
  S5 S 0.59297 0.27340 0.20200 1.00000
  S6 S 0.42485 0.45253 0.74755 1.00000
  S7 S 0.53319 0.75953 0.16718 1.00000
  S8 S 0.35120 0.88348 0.57725 1.00000
获取直接链接