导航

HEAS Data Platform · 材料科学计算数据库

LiCuPO4

Alexandria ALEX

Alex-ID: agm005285098 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式
LiCuPO4
Alex-ID
agm005285098
元素数
4
位点数
14
空间群
Pc (#7)
晶系
monoclinic
体积
170.81
ų
晶胞参数 a
4.9008
Å
晶胞参数 b
4.9288
Å
晶胞参数 c
8.5940
Å
α 角
55.37
°
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
LiCuPO4
Li
2.00 · 14.3%
Cu
2.00 · 14.3%
P
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0485
eV/atom
形成能
-2.1754
eV/atom
校正后总能量
-93.0880
eV
原始总能量
-87.4696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1734
eV
费米能级态密度
4.6844
总磁矩
2.0252
μB

其他信息

原型 ID

ABCD4_398_spg7

分解产物

Li2CuP2O7 CuO

计算时间

2023-05-06 16:17:22.043591

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: agm005285098).

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 agm005285098
data_agm005285098
_cell_length_a     4.90079
_cell_length_b     4.92883
_cell_length_c     8.59401
_cell_angle_alpha  55.36771
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.80826
_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 0.32041 0.75278 0.25119 1.00000
  Li2 Li 0.67959 0.75278 0.75119 1.00000
  Cu1 Cu 0.29005 0.27424 0.74875 1.00000
  Cu2 Cu 0.70995 0.27424 0.24875 1.00000
  P1 P 0.18746 0.99183 0.49967 1.00000
  P2 P 0.81254 0.99183 0.99967 1.00000
  O1 O 0.87168 0.03560 0.49790 1.00000
  O2 O 0.68813 0.29876 0.81875 1.00000
  O3 O 0.74135 0.68254 0.99992 1.00000
  O4 O 0.30009 0.93366 0.68489 1.00000
  O5 O 0.31187 0.29876 0.31875 1.00000
  O6 O 0.69991 0.93366 0.18489 1.00000
  O7 O 0.25865 0.68254 0.49992 1.00000
  O8 O 0.12832 0.03560 0.99790 1.00000
获取直接链接