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PrIn(AgS2)2

Alexandria ALEX

Alex-ID: agm004870107 · 空间群: Imma (#74)

基础信息

化学式
PrIn(AgS2)2
Alex-ID
agm004870107
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
357.38
ų
晶胞参数 a
7.9205
Å
晶胞参数 b
7.9205
Å
晶胞参数 c
8.5254
Å
α 角
122.65
°
β 角
122.65
°
γ 角
86.87
°

组成

元素组成(原子分数)
组成信息
化学式
PrIn(AgS2)2
Pr
2.00 · 12.5%
In
2.00 · 12.5%
Ag
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1087
eV/atom
形成能
-1.0872
eV/atom
校正后总能量
-76.9262
eV
原始总能量
-71.6185
eV

电子结构

间接带隙
0.4492
eV
直接带隙
0.9962
eV
费米能级态密度
-0.0247
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_272_spg15

分解产物

Pr10S19 Ag2S InAgS2 Ag

计算时间

2023-02-08 01:34:27.612543

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: agm004870107).

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 agm004870107
data_agm004870107
_cell_length_a     7.92047
_cell_length_b     7.92046
_cell_length_c     8.52542
_cell_angle_alpha  122.65484
_cell_angle_beta   122.65484
_cell_angle_gamma  86.87357
_cell_volume       357.37646
_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
  Pr1 Pr 0.99998 0.49999 1.00000 1.00000
  Pr2 Pr 0.99998 0.49998 0.49998 1.00000
  In1 In 0.49999 0.50000 0.50001 1.00000
  In2 In 0.00004 0.99996 0.00000 1.00000
  Ag1 Ag 0.50004 0.00007 1.00000 1.00000
  Ag2 Ag 0.50002 1.00000 0.50000 1.00000
  Ag3 Ag 0.00001 0.00002 0.50001 1.00000
  Ag4 Ag 0.50000 0.50001 1.00000 1.00000
  S1 S 0.26344 0.73370 0.99918 1.00000
  S2 S 0.76630 0.23653 0.50081 1.00000
  S3 S 0.23368 0.76346 0.49918 1.00000
  S4 S 0.73652 0.26630 0.00081 1.00000
  S5 S 0.74049 0.76075 0.96105 1.00000
  S6 S 0.73925 0.75950 0.53896 1.00000
  S7 S 0.26075 0.24049 0.46106 1.00000
  S8 S 0.25950 0.23925 0.03896 1.00000
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