Li4CoPdO6

Alexandria ALEX

Alex-ID: agm021990771 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Li4CoPdO6

Alex-ID

agm021990771

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

106.69

Å³

晶胞参数 a

5.0703

晶胞参数 b

5.0703

晶胞参数 c

5.0980

α 角

80.38

β 角

99.62

γ 角

59.78

组成

元素组成（原子分数）

组成信息

化学式

Li4CoPdO6

4.00 · 33.3%

1.00 · 8.3%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0064

eV/atom

形成能

-1.7041

eV/atom

校正后总能量

-70.1700

原始总能量

-64.0823

电子结构

间接带隙

1.0670

直接带隙

1.0979

费米能级态密度

-0.0058

总磁矩

1.0274

μB

其他信息

原型 ID

ABC4D6_0_spg5

分解产物

Li2CoO3 Li2PdO3

计算时间

2025-03-01 07:32:44

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: agm021990771).

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 agm021990771
data_agm021990771
_cell_length_a     5.07025
_cell_length_b     5.07025
_cell_length_c     5.09797
_cell_angle_alpha  80.37908
_cell_angle_beta   99.62092
_cell_angle_gamma  59.78385
_cell_volume       106.69167
_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 0.33338 0.33338 0.00000 1.00000
  Li2 Li 0.66011 0.66011 0.00000 1.00000
  Li3 Li 0.00419 0.00419 0.00000 1.00000
  Li4 Li 0.16719 0.16719 0.50000 1.00000
  Co1 Co 0.49966 0.49966 0.50000 1.00000
  Pd1 Pd 0.83246 0.83246 0.50000 1.00000
  O1 O 0.43560 0.87932 0.26878 1.00000
  O2 O 0.73169 0.25909 0.27575 1.00000
  O3 O 0.10942 0.58783 0.27147 1.00000
  O4 O 0.58783 0.10942 0.72853 1.00000
  O5 O 0.87932 0.43560 0.73122 1.00000
  O6 O 0.25909 0.73169 0.72425 1.00000

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