导航

HEAS Data Platform · 材料科学计算数据库

AgP2

Alexandria ALEX

Alex-ID: agm005473753 · 空间群: I4/mcm (#140)

基础信息

化学式
AgP2
Alex-ID
agm005473753
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
107.74
ų
晶胞参数 a
5.2091
Å
晶胞参数 b
5.2091
Å
晶胞参数 c
5.2091
Å
α 角
106.32
°
β 角
106.32
°
γ 角
115.98
°

组成

元素组成(原子分数)
组成信息
化学式
AgP2
Ag
2.00 · 33.3%
P
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4737
eV/atom
形成能
0.4553
eV/atom
校正后总能量
-24.6101
eV
原始总能量
-24.6101
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
1.9450
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_36_spg12

分解产物

Ag3P11 Ag

计算时间

2023-03-21 17:05:31.646787

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: agm005473753).

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 agm005473753
data_agm005473753
_cell_length_a     5.20907
_cell_length_b     5.20907
_cell_length_c     5.20907
_cell_angle_alpha  106.32003
_cell_angle_beta   106.32003
_cell_angle_gamma  115.97606
_cell_volume       107.74369
_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 0.75000 0.75000 0.00000 1.00000
  Ag2 Ag 0.25000 0.25000 0.00000 1.00000
  P1 P 0.11901 0.38099 0.50000 1.00000
  P2 P 0.88099 0.61901 0.50000 1.00000
  P3 P 0.61901 0.11901 0.73803 1.00000
  P4 P 0.38099 0.88099 0.26197 1.00000
获取直接链接