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AgPH

Alexandria ALEX

Alex-ID: agm002083000 · 空间群: C2 (#5)

基础信息

化学式
AgPH
Alex-ID
agm002083000
元素数
3
位点数
6
空间群
C2 (#5)
晶系
monoclinic
体积
101.15
ų
晶胞参数 a
4.5492
Å
晶胞参数 b
4.6853
Å
晶胞参数 c
5.6597
Å
α 角
75.04
°
β 角
89.10
°
γ 角
61.07
°

组成

元素组成(原子分数)
组成信息
化学式
AgPH
Ag
2.00 · 33.3%
P
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1311
eV/atom
形成能
0.0645
eV/atom
校正后总能量
-22.6150
eV
原始总能量
-22.6150
eV

电子结构

间接带隙
0.2101
eV
直接带隙
0.2101
eV
费米能级态密度
0.0454
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_5685_spg5

分解产物

PH3 Ag Ag3P11

计算时间

2021-11-09 11:55:21.371900

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: agm002083000).

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 agm002083000
data_agm002083000
_cell_length_a     4.54915
_cell_length_b     4.68526
_cell_length_c     5.65972
_cell_angle_alpha  75.03748
_cell_angle_beta   89.09991
_cell_angle_gamma  61.07370
_cell_volume       101.14800
_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 0.22832 0.75222 0.96326 1.00000
  Ag2 Ag 0.58867 0.02294 0.25400 1.00000
  P1 P 0.15293 0.32618 0.81200 1.00000
  P2 P 0.08437 0.45214 0.40293 1.00000
  H1 H 0.91240 0.27061 0.37515 1.00000
  H2 H 0.80207 0.50123 0.84990 1.00000
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