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LiCu2PO4

Alexandria ALEX

Alex-ID: agm005237385 · 空间群: P2_1 (#4)

基础信息

化学式
LiCu2PO4
Alex-ID
agm005237385
元素数
4
位点数
16
空间群
P2_1 (#4)
晶系
monoclinic
体积
181.57
ų
晶胞参数 a
5.4166
Å
晶胞参数 b
5.4289
Å
晶胞参数 c
6.1973
Å
α 角
85.06
°
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
LiCu2PO4
Li
2.00 · 12.5%
Cu
4.00 · 25.0%
P
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0936
eV/atom
形成能
-1.8523
eV/atom
校正后总能量
-100.5896
eV
原始总能量
-94.9713
eV

电子结构

间接带隙
1.0492
eV
直接带隙
1.2230
eV
费米能级态密度
-0.0320
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_663_spg31

分解产物

Li2CuP2O7 CuO Cu

计算时间

2023-05-07 06:10:05.277451

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: agm005237385).

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 agm005237385
data_agm005237385
_cell_length_a     5.41663
_cell_length_b     5.42892
_cell_length_c     6.19735
_cell_angle_alpha  85.06234
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       181.56550
_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
  Li1 Li 0.96247 0.67246 0.96791 1.00000
  Li2 Li 0.46247 0.32754 0.03209 1.00000
  Cu1 Cu 0.55514 0.76155 0.28490 1.00000
  Cu2 Cu 0.05514 0.23845 0.71510 1.00000
  Cu3 Cu 0.61982 0.37811 0.53298 1.00000
  Cu4 Cu 0.11982 0.62189 0.46702 1.00000
  P1 P 0.97323 0.15458 0.22247 1.00000
  P2 P 0.47323 0.84542 0.77753 1.00000
  O1 O 0.03292 0.87848 0.20745 1.00000
  O2 O 0.69277 0.19422 0.25963 1.00000
  O3 O 0.06520 0.31296 0.01341 1.00000
  O4 O 0.56520 0.68704 0.98659 1.00000
  O5 O 0.19277 0.80578 0.74037 1.00000
  O6 O 0.53292 0.12152 0.79255 1.00000
  O7 O 0.62714 0.74413 0.58988 1.00000
  O8 O 0.12714 0.25587 0.41012 1.00000
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