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Pa3AgSe6

Alexandria ALEX

Alex-ID: agm003575151 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
Pa3AgSe6
Alex-ID
agm003575151
元素数
3
位点数
20
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
523.35
ų
晶胞参数 a
6.8984
Å
晶胞参数 b
8.7885
Å
晶胞参数 c
8.7885
Å
α 角
100.82
°
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
Pa3AgSe6
Pa
6.00 · 30.0%
Ag
2.00 · 10.0%
Se
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0975
eV/atom
形成能
-1.1429
eV/atom
校正后总能量
-127.4400
eV
原始总能量
-127.4400
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0022
eV
费米能级态密度
32.6852
总磁矩
6.8908
μB

其他信息

原型 ID

AB3C6_298_spg36

分解产物

PaSe2 Ag

计算时间

2022-04-01 15:52:39.583931

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: agm003575151).

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 agm003575151
data_agm003575151
_cell_length_a     6.89844
_cell_length_b     8.78846
_cell_length_c     8.78846
_cell_angle_alpha  100.81669
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.34830
_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
  Pa1 Pa 0.47768 0.92626 0.72976 1.00000
  Pa2 Pa 0.97768 0.72976 0.92626 1.00000
  Pa3 Pa 0.37347 0.40002 0.59998 1.00000
  Pa4 Pa 0.87347 0.59998 0.40002 1.00000
  Pa5 Pa 0.97768 0.07374 0.27024 1.00000
  Pa6 Pa 0.47768 0.27024 0.07374 1.00000
  Ag1 Ag 0.02313 0.20965 0.79035 1.00000
  Ag2 Ag 0.52313 0.79035 0.20965 1.00000
  Se1 Se 0.17432 0.70284 0.62553 1.00000
  Se2 Se 0.67432 0.62553 0.70284 1.00000
  Se3 Se 0.22580 0.46154 0.91235 1.00000
  Se4 Se 0.72580 0.91235 0.46154 1.00000
  Se5 Se 0.19082 0.02616 0.97384 1.00000
  Se6 Se 0.64234 0.23162 0.76838 1.00000
  Se7 Se 0.14234 0.76838 0.23162 1.00000
  Se8 Se 0.69082 0.97384 0.02616 1.00000
  Se9 Se 0.22580 0.08765 0.53846 1.00000
  Se10 Se 0.72580 0.53846 0.08765 1.00000
  Se11 Se 0.17432 0.37447 0.29716 1.00000
  Se12 Se 0.67432 0.29716 0.37447 1.00000
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