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Li8PO3

Alexandria ALEX

Alex-ID: agm005242546 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式
Li8PO3
Alex-ID
agm005242546
元素数
3
位点数
12
空间群
Pm-3m (#221)
晶系
cubic
体积
127.18
ų
晶胞参数 a
5.0289
Å
晶胞参数 b
5.0289
Å
晶胞参数 c
5.0289
Å
α 角
90.00
°
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
Li8PO3
Li
8.00 · 66.7%
P
1.00 · 8.3%
O
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.2765
eV/atom
形成能
-1.4421
eV/atom
校正后总能量
-52.9002
eV
原始总能量
-50.7933
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
5.3832
总磁矩
1.0303
μB

其他信息

原型 ID

AB3C8_15_spg221

分解产物

Li2O Li3P Li3PO4

计算时间

2023-04-21 15:28:20.984831

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: agm005242546).

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 agm005242546
data_agm005242546
_cell_length_a     5.02893
_cell_length_b     5.02893
_cell_length_c     5.02893
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       127.18246
_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 0.26633 0.26633 0.26633 1.00000
  Li2 Li 0.73367 0.73367 0.26633 1.00000
  Li3 Li 0.73367 0.26633 0.73367 1.00000
  Li4 Li 0.26633 0.73367 0.73367 1.00000
  Li5 Li 0.26633 0.26633 0.73367 1.00000
  Li6 Li 0.73367 0.73367 0.73367 1.00000
  Li7 Li 0.73367 0.26633 0.26633 1.00000
  Li8 Li 0.26633 0.73367 0.26633 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
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