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Li4PtO5

Alexandria ALEX

Alex-ID: agm003658864 · 空间群: I4/m (#87)

基础信息

化学式
Li4PtO5
Alex-ID
agm003658864
元素数
3
位点数
10
空间群
I4/m (#87)
晶系
tetragonal
体积
91.07
ų
晶胞参数 a
4.1983
Å
晶胞参数 b
5.1086
Å
晶胞参数 c
5.1086
Å
α 角
80.28
°
β 角
65.74
°
γ 角
65.74
°

组成

元素组成(原子分数)
组成信息
化学式
Li4PtO5
Li
4.00 · 40.0%
Pt
1.00 · 10.0%
O
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0524
eV/atom
形成能
-1.6456
eV/atom
校正后总能量
-54.9900
eV
原始总能量
-51.4786
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
5.6024
总磁矩
1.6607
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Li3PtO4 Li2O LiO8

计算时间

2022-04-06 18:50:55.191291

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: agm003658864).

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 agm003658864
data_agm003658864
_cell_length_a     4.19828
_cell_length_b     5.10858
_cell_length_c     5.10858
_cell_angle_alpha  80.27943
_cell_angle_beta   65.73827
_cell_angle_gamma  65.73827
_cell_volume       91.06567
_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 0.40749 0.39827 0.78881 1.00000
  Li2 Li 0.80576 0.78881 0.60173 1.00000
  Li3 Li 0.19629 0.21119 0.39827 1.00000
  Li4 Li 0.59457 0.60173 0.21119 1.00000
  Pt1 Pt 0.00103 0.00000 0.00000 1.00000
  O1 O 0.90874 0.37528 0.80931 1.00000
  O2 O 0.28402 0.80931 0.62472 1.00000
  O3 O 0.71805 0.19069 0.37528 1.00000
  O4 O 0.09333 0.62472 0.19069 1.00000
  O5 O 0.50103 1.00000 1.00000 1.00000
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