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LiPtO2

Alexandria ALEX

Alex-ID: agm005681857 · 空间群: C2/m (#12)

基础信息

化学式
LiPtO2
Alex-ID
agm005681857
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
100.22
ų
晶胞参数 a
3.0011
Å
晶胞参数 b
6.1803
Å
晶胞参数 c
5.7098
Å
α 角
100.86
°
β 角
105.24
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LiPtO2
Li
2.00 · 25.0%
Pt
2.00 · 25.0%
O
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.1038
eV/atom
形成能
-1.3310
eV/atom
校正后总能量
-46.4843
eV
原始总能量
-43.6751
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
5.8684
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_9235_spg12

分解产物

LiPt3O4 Li2PtO3

计算时间

2023-07-12 05:39:39.169764

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: agm005681857).

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

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样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005681857
data_agm005681857
_cell_length_a     3.00114
_cell_length_b     6.18029
_cell_length_c     5.70982
_cell_angle_alpha  100.85922
_cell_angle_beta   105.23660
_cell_angle_gamma  90.00010
_cell_volume       100.21575
_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 0.02200 0.12486 0.89526 1.00000
  Li2 Li 0.58030 0.61768 0.01192 1.00000
  Pt1 Pt 0.30042 0.87124 0.45360 1.00000
  Pt2 Pt 0.30042 0.37124 0.45360 1.00000
  O1 O 0.42272 0.16511 0.69805 1.00000
  O2 O 0.17827 0.57737 0.20915 1.00000
  O3 O 0.41456 0.66191 0.68277 1.00000
  O4 O 0.18539 0.08057 0.22443 1.00000
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