LiCe10(Pb3O)2

Alexandria ALEX

Alex-ID: agm005240898 · 空间群: Fmm2 (#42)

Alexandria Database API

基础信息

化学式

LiCe10(Pb3O)2

Alex-ID

agm005240898

元素数

位点数

空间群

Fmm2 (#42)

晶系

orthorhombic

体积

542.19

Å³

晶胞参数 a

9.5161

晶胞参数 b

9.4160

晶胞参数 c

8.6724

α 角

63.33

β 角

62.15

γ 角

54.52

组成

元素组成（原子分数）

组成信息

化学式

LiCe10(Pb3O)2

1.00 · 5.3%

10.00 · 52.6%

6.00 · 31.6%

2.00 · 10.5%

能量与稳定性

凸包上方能量

0.0870

eV/atom

形成能

-0.9096

eV/atom

校正后总能量

-110.7010

原始总能量

-109.2964

电子结构

间接带隙

0.0000

直接带隙

0.0009

费米能级态密度

61.7929

总磁矩

13.1329

μB

其他信息

原型 ID

AB2C6D10_6_spg42

分解产物

Ce3PbO LiCePb CeO Ce5Pb4

计算时间

2023-05-07 22:45:14.309095

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: agm005240898).

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 agm005240898
data_agm005240898
_cell_length_a     9.51612
_cell_length_b     9.41603
_cell_length_c     8.67236
_cell_angle_alpha  63.32634
_cell_angle_beta   62.15077
_cell_angle_gamma  54.52289
_cell_volume       542.19485
_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 0.37926 0.62074 0.62074 1.00000
  Ce1 Ce 0.49301 0.20793 0.50699 1.00000
  Ce2 Ce 0.30541 0.99728 0.99727 1.00000
  Ce3 Ce 0.00272 0.69459 0.29996 1.00000
  Ce4 Ce 0.00273 0.29996 0.69459 1.00000
  Ce5 Ce 0.50705 0.86576 0.49295 1.00000
  Ce6 Ce 0.01167 0.98833 0.49482 1.00000
  Ce7 Ce 0.70004 0.99727 0.99728 1.00000
  Ce8 Ce 0.13424 0.49295 0.86576 1.00000
  Ce9 Ce 0.79207 0.50699 0.20793 1.00000
  Ce10 Ce 0.50518 0.49482 0.98833 1.00000
  Pb1 Pb 0.35375 0.64625 0.33167 1.00000
  Pb2 Pb 0.66833 0.33167 0.64625 1.00000
  Pb3 Pb 0.85182 0.14818 0.14818 1.00000
  Pb4 Pb 0.24432 0.25568 0.25568 1.00000
  Pb5 Pb 0.15125 0.84875 0.84875 1.00000
  Pb6 Pb 0.74432 0.75568 0.75568 1.00000
  O1 O 0.23976 0.25360 0.76024 1.00000
  O2 O 0.74640 0.76024 0.25360 1.00000

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