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Ag3Pt3Se8

Alexandria ALEX

Alex-ID: agm005696399 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ag3Pt3Se8
Alex-ID
agm005696399
元素数
3
位点数
14
空间群
R-3m (#166)
晶系
trigonal
体积
349.76
ų
晶胞参数 a
8.0563
Å
晶胞参数 b
8.0563
Å
晶胞参数 c
8.0563
Å
α 角
57.65
°
β 角
57.65
°
γ 角
57.65
°

组成

元素组成（原子分数）
组成信息
化学式
Ag3Pt3Se8
Ag
3.00 · 21.4%
Pt
3.00 · 21.4%
Se
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0602
eV/atom
形成能
-0.2091
eV/atom
校正后总能量
-57.6700
eV
原始总能量
-57.6700
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
5.8899
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_49_spg166

分解产物

Ag2Se PtSe2 AgSe2

计算时间

2023-06-29 10:55:54.099635

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: agm005696399).

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 agm005696399
data_agm005696399
_cell_length_a     8.05629
_cell_length_b     8.05629
_cell_length_c     8.05629
_cell_angle_alpha  57.64960
_cell_angle_beta   57.64961
_cell_angle_gamma  57.64961
_cell_volume       349.76276
_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 0.42582 0.42582 0.42582 1.00000
  Ag2 Ag 0.57418 0.57418 0.57418 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.77065 0.77065 0.77065 1.00000
  Se2 Se 0.19470 0.75834 0.75834 1.00000
  Se3 Se 0.75834 0.19470 0.75834 1.00000
  Se4 Se 0.75834 0.75834 0.19470 1.00000
  Se5 Se 0.22935 0.22935 0.22935 1.00000
  Se6 Se 0.80530 0.24166 0.24166 1.00000
  Se7 Se 0.24166 0.80530 0.24166 1.00000
  Se8 Se 0.24166 0.24166 0.80530 1.00000
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