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P2AuSe6

Alexandria ALEX

Alex-ID: agm005707801 · 空间群: P-3m1 (#164)

基础信息

化学式
P2AuSe6
Alex-ID
agm005707801
元素数
3
位点数
9
空间群
P-3m1 (#164)
晶系
trigonal
体积
284.57
ų
晶胞参数 a
7.2283
Å
晶胞参数 b
6.7424
Å
晶胞参数 c
6.7424
Å
α 角
120.00
°
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
P2AuSe6
P
2.00 · 22.2%
Au
1.00 · 11.1%
Se
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.2410
eV/atom
形成能
0.1681
eV/atom
校正后总能量
-33.5274
eV
原始总能量
-33.5274
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
7.4940
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_601_spg164

分解产物

PAuSe4 Se PSe

计算时间

2023-07-09 05:00:36.004649

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: agm005707801).

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 agm005707801
data_agm005707801
_cell_length_a     7.22830
_cell_length_b     6.74235
_cell_length_c     6.74235
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       284.57050
_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
  P1 P 0.93895 0.33333 0.66667 1.00000
  P2 P 0.06105 0.66667 0.33333 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.76574 0.66107 0.83053 1.00000
  Se2 Se 0.76574 0.16947 0.83053 1.00000
  Se3 Se 0.76574 0.16947 0.33893 1.00000
  Se4 Se 0.23426 0.33893 0.16947 1.00000
  Se5 Se 0.23426 0.83053 0.16947 1.00000
  Se6 Se 0.23426 0.83053 0.66107 1.00000
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