Li2(ThPb)5

Alexandria ALEX

Alex-ID: agm005661237 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Li2(ThPb)5

Alex-ID

agm005661237

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

342.63

Å³

晶胞参数 a

4.7427

晶胞参数 b

8.7372

晶胞参数 c

9.0465

α 角

76.33

β 角

74.80

γ 角

74.25

组成

元素组成（原子分数）

组成信息

化学式

Li2(ThPb)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0836

eV/atom

形成能

-0.2615

eV/atom

校正后总能量

-62.6191

原始总能量

-62.6191

电子结构

间接带隙

0.0000

直接带隙

0.0352

费米能级态密度

8.4765

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Li8Pb3 ThPb2 Th5Pb4

计算时间

2023-06-19 03:02:32.554285

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: agm005661237).

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

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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 agm005661237
data_agm005661237
_cell_length_a     4.74267
_cell_length_b     8.73715
_cell_length_c     9.04653
_cell_angle_alpha  76.32904
_cell_angle_beta   74.80372
_cell_angle_gamma  74.25193
_cell_volume       342.62653
_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 0.85302 0.53346 0.76049 1.00000
  Li2 Li 0.14698 0.46654 0.23951 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.39900 0.27780 0.92419 1.00000
  Th3 Th 0.30677 0.05330 0.33316 1.00000
  Th4 Th 0.69323 0.94670 0.66684 1.00000
  Th5 Th 0.60100 0.72220 0.07581 1.00000
  Pb1 Pb 0.93869 0.75953 0.36310 1.00000
  Pb2 Pb 0.25395 0.67957 0.81253 1.00000
  Pb3 Pb 0.74605 0.32043 0.18747 1.00000
  Pb4 Pb 0.06131 0.24047 0.63690 1.00000
  Pb5 Pb 0.00000 0.00000 0.00000 1.00000

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