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PrAgS2

Alexandria ALEX

Alex-ID: agm005709262 · 空间群: Pnma (#62)

基础信息

化学式
PrAgS2
Alex-ID
agm005709262
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
405.44
ų
晶胞参数 a
4.2735
Å
晶胞参数 b
6.7191
Å
晶胞参数 c
14.1198
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PrAgS2
Pr
4.00 · 25.0%
Ag
4.00 · 25.0%
S
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0171
eV/atom
形成能
-1.6229
eV/atom
校正后总能量
-89.5263
eV
原始总能量
-84.2186
eV

电子结构

间接带隙
2.1484
eV
直接带隙
2.1484
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_174_spg62

分解产物

Ag2S Pr10S19 Ag

计算时间

2023-07-13 14:33:42.701435

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: agm005709262).

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 agm005709262
data_agm005709262
_cell_length_a     4.27353
_cell_length_b     6.71909
_cell_length_c     14.11985
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       405.43998
_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 0.75000 0.50730 0.13602 1.00000
  Pr2 Pr 0.25000 0.49270 0.86398 1.00000
  Pr3 Pr 0.25000 0.00730 0.36398 1.00000
  Pr4 Pr 0.75000 0.99270 0.63602 1.00000
  Ag1 Ag 0.25000 0.39342 0.55935 1.00000
  Ag2 Ag 0.75000 0.89342 0.94065 1.00000
  Ag3 Ag 0.75000 0.60658 0.44065 1.00000
  Ag4 Ag 0.25000 0.10658 0.05935 1.00000
  S1 S 0.25000 0.29137 0.21454 1.00000
  S2 S 0.75000 0.70863 0.78546 1.00000
  S3 S 0.75000 0.79137 0.28546 1.00000
  S4 S 0.25000 0.20863 0.71454 1.00000
  S5 S 0.25000 0.72571 0.03781 1.00000
  S6 S 0.25000 0.77429 0.53781 1.00000
  S7 S 0.75000 0.22571 0.46219 1.00000
  S8 S 0.75000 0.27429 0.96219 1.00000
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