Li4Pd3O8

Alexandria ALEX

Alex-ID: agm005705154 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

Li4Pd3O8

Alex-ID

agm005705154

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

161.03

Å³

晶胞参数 a

6.0100

晶胞参数 b

6.0100

晶胞参数 c

6.2080

α 角

61.05

β 角

61.05

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Li4Pd3O8

4.00 · 26.7%

3.00 · 20.0%

8.00 · 53.3%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-1.4366

eV/atom

校正后总能量

-84.4483

原始总能量

-78.8300

电子结构

间接带隙

0.8653

直接带隙

0.8653

费米能级态密度

-0.1209

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C8_7_spg166

分解产物

PdO2 Li2PdO3

计算时间

2023-06-29 18:06:21.988355

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: agm005705154).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005705154
data_agm005705154
_cell_length_a     6.01000
_cell_length_b     6.01000
_cell_length_c     6.20802
_cell_angle_alpha  61.04955
_cell_angle_beta   61.04956
_cell_angle_gamma  60.00001
_cell_volume       161.02667
_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 0.35916 0.35916 0.92252 1.00000
  Li3 Li 0.50000 0.50000 0.50000 1.00000
  Li4 Li 0.64084 0.64084 0.07748 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.50000 1.00000
  Pd3 Pd 0.00000 0.50000 0.50000 1.00000
  O1 O 0.23352 0.23352 0.29945 1.00000
  O2 O 0.22892 0.74553 0.28002 1.00000
  O3 O 0.74553 0.74553 0.28002 1.00000
  O4 O 0.74553 0.22892 0.28002 1.00000
  O5 O 0.76648 0.76648 0.70055 1.00000
  O6 O 0.77108 0.25447 0.71998 1.00000
  O7 O 0.25447 0.25447 0.71998 1.00000
  O8 O 0.25447 0.77108 0.71998 1.00000

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