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AgSeN

Alexandria ALEX

Alex-ID: agm005587134 · 空间群: P-1 (#2)

基础信息

化学式
AgSeN
Alex-ID
agm005587134
元素数
3
位点数
6
空间群
P-1 (#2)
晶系
triclinic
体积
187.68
ų
晶胞参数 a
5.8816
Å
晶胞参数 b
5.8758
Å
晶胞参数 c
8.0982
Å
α 角
112.20
°
β 角
78.19
°
γ 角
133.39
°

组成

元素组成(原子分数)
组成信息
化学式
AgSeN
Ag
2.00 · 33.3%
Se
2.00 · 33.3%
N
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0443
eV/atom
形成能
-0.0636
eV/atom
校正后总能量
-28.9705
eV
原始总能量
-28.9705
eV

电子结构

间接带隙
0.3603
eV
直接带隙
0.4117
eV
费米能级态密度
0.0995
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_414_spg1

分解产物

Ag2Se AgSeN2 Se2N

计算时间

2023-06-19 12:55:02.199976

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: agm005587134).

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 agm005587134
data_agm005587134
_cell_length_a     5.88163
_cell_length_b     5.87580
_cell_length_c     8.09824
_cell_angle_alpha  112.20078
_cell_angle_beta   78.18680
_cell_angle_gamma  133.38875
_cell_volume       187.67931
_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 0.65198 0.13086 0.48410 1.00000
  Ag2 Ag 0.02944 0.82924 0.58323 1.00000
  Se1 Se 0.24681 0.48279 0.41519 1.00000
  Se2 Se 0.43445 0.47718 0.65204 1.00000
  N1 N 0.75679 0.44926 0.98862 1.00000
  N2 N 0.92375 0.50938 0.07843 1.00000
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