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Li3AlPd3O8

Alexandria ALEX

Alex-ID: agm004683083 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Li3AlPd3O8
Alex-ID
agm004683083
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
159.64
ų
晶胞参数 a
5.8877
Å
晶胞参数 b
6.1609
Å
晶胞参数 c
5.8921
Å
α 角
117.54
°
β 角
90.00
°
γ 角
118.54
°

组成

元素组成（原子分数）
组成信息
化学式
Li3AlPd3O8
Li
3.00 · 20.0%
Al
1.00 · 6.7%
Pd
3.00 · 20.0%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1274
eV/atom
形成能
-1.6338
eV/atom
校正后总能量
-89.2387
eV
原始总能量
-83.6204
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1641
eV
费米能级态密度
4.8902
总磁矩
0.2378
μB

其他信息

原型 ID

AB3C3D8_25_spg166

分解产物

LiAlPdO4 Li2PdO3 PdO

计算时间

2022-07-02 19:26:10.931271

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: agm004683083).

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 agm004683083
data_agm004683083
_cell_length_a     5.88768
_cell_length_b     6.16087
_cell_length_c     5.89213
_cell_angle_alpha  117.54091
_cell_angle_beta   90.00000
_cell_angle_gamma  118.54365
_cell_volume       159.63579
_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 0.00000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.50000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.21638 0.43276 0.23172 1.00000
  O2 O 0.78362 0.56724 0.76828 1.00000
  O3 O 0.78594 0.57189 0.28647 1.00000
  O4 O 0.21406 0.42811 0.71353 1.00000
  O5 O 0.78483 0.04350 0.30113 1.00000
  O6 O 0.21517 0.95650 0.69887 1.00000
  O7 O 0.25867 0.04350 0.30113 1.00000
  O8 O 0.74133 0.95650 0.69887 1.00000
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