LiLa2Co2Sb2(PbO6)2

Alexandria ALEX

Alex-ID: agm005257528 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiLa2Co2Sb2(PbO6)2

Alex-ID

agm005257528

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

286.71

Å³

晶胞参数 a

5.7452

晶胞参数 b

5.8013

晶胞参数 c

8.6583

α 角

89.39

β 角

84.87

γ 角

85.97

组成

元素组成（原子分数）

组成信息

化学式

LiLa2Co2Sb2(PbO6)2

1.00 · 4.8%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.1787

eV/atom

形成能

-2.0960

eV/atom

校正后总能量

-145.1923

原始总能量

-133.0168

电子结构

间接带隙

0.7890

直接带隙

0.7947

费米能级态密度

-0.0889

总磁矩

3.0350

μB

其他信息

原型 ID

AB2C2D2E2F12_2_spg1

分解产物

LiCoSbO4 Co7(SbO6)2 Li3Co2SbO6 La3SbO7 La3Sb5O12 PbO

计算时间

2023-05-08 19:55:38.595386

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: agm005257528).

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 agm005257528
data_agm005257528
_cell_length_a     5.74524
_cell_length_b     5.80127
_cell_length_c     8.65828
_cell_angle_alpha  89.38683
_cell_angle_beta   84.87151
_cell_angle_gamma  85.96739
_cell_volume       286.70768
_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 0.32279 0.44980 0.58000 1.00000
  La1 La 0.48604 0.43912 0.22597 1.00000
  La2 La 0.97034 0.05829 0.73386 1.00000
  Co1 Co 0.91925 0.47945 0.45656 1.00000
  Co2 Co 0.52889 0.00324 0.01707 1.00000
  Sb1 Sb 0.02508 0.49391 0.99653 1.00000
  Sb2 Sb 0.50249 0.98350 0.48922 1.00000
  Pb1 Pb 0.55692 0.59297 0.80121 1.00000
  Pb2 Pb 0.03605 0.96099 0.24550 1.00000
  O1 O 0.37616 0.96679 0.71034 1.00000
  O2 O 0.89742 0.52794 0.22739 1.00000
  O3 O 0.60257 0.03655 0.26589 1.00000
  O4 O 0.10588 0.44538 0.76770 1.00000
  O5 O 0.80157 0.79682 0.54044 1.00000
  O6 O 0.29734 0.68797 0.03539 1.00000
  O7 O 0.20406 0.21942 0.45607 1.00000
  O8 O 0.75057 0.29953 0.97183 1.00000
  O9 O 0.66868 0.27462 0.54493 1.00000
  O10 O 0.23334 0.22404 0.06041 1.00000
  O11 O 0.33715 0.70769 0.43199 1.00000
  O12 O 0.82980 0.78948 0.94169 1.00000

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