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Cu2AgPO4

Alexandria ALEX

Alex-ID: agm004872166 · 空间群: Fmm2 (#42)

基础信息

化学式
Cu2AgPO4
Alex-ID
agm004872166
元素数
4
位点数
8
空间群
Fmm2 (#42)
晶系
orthorhombic
体积
103.53
ų
晶胞参数 a
5.4308
Å
晶胞参数 b
5.4308
Å
晶胞参数 c
5.5665
Å
α 角
126.60
°
β 角
126.60
°
γ 角
77.16
°

组成

元素组成(原子分数)
组成信息
化学式
Cu2AgPO4
Cu
2.00 · 25.0%
Ag
1.00 · 12.5%
P
1.00 · 12.5%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1009
eV/atom
形成能
-1.4139
eV/atom
校正后总能量
-47.7252
eV
原始总能量
-44.9161
eV

电子结构

间接带隙
0.6693
eV
直接带隙
0.9624
eV
费米能级态密度
-0.0501
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_721_spg42

分解产物

Cu2PO4 Ag

计算时间

2022-07-19 00:21:04.923517

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: agm004872166).

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 agm004872166
data_agm004872166
_cell_length_a     5.43084
_cell_length_b     5.43084
_cell_length_c     5.56654
_cell_angle_alpha  126.59926
_cell_angle_beta   126.59926
_cell_angle_gamma  77.16023
_cell_volume       103.53236
_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
  Cu1 Cu 0.81681 0.31681 0.63362 1.00000
  Cu2 Cu 0.31681 0.81681 0.63362 1.00000
  Ag1 Ag 0.96598 0.96598 0.93196 1.00000
  P1 P 0.48609 0.48609 0.97219 1.00000
  O1 O 0.50067 0.50067 0.70280 1.00000
  O2 O 0.41798 0.79383 0.21180 1.00000
  O3 O 0.79383 0.41798 0.21180 1.00000
  O4 O 0.20213 0.20213 0.70280 1.00000
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