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Li8TmPb4

Alexandria ALEX

Alex-ID: agm097637698 · 空间群: Pm (#6)

基础信息

化学式
Li8TmPb4
Alex-ID
agm097637698
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
279.95
ų
晶胞参数 a
4.7998
Å
晶胞参数 b
9.2181
Å
晶胞参数 c
8.1028
Å
α 角
128.66
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li8TmPb4
Li
8.00 · 61.5%
Tm
1.00 · 7.7%
Pb
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0861
eV/atom
形成能
-0.2715
eV/atom
校正后总能量
-38.1453
eV
原始总能量
-38.1453
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.9086
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1885_spg6

分解产物

Li2Pb LiTmPb Li8Pb3

计算时间

2025-06-16 14:02:57

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: agm097637698).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097637698
data_agm097637698
_cell_length_a     4.79983
_cell_length_b     9.21812
_cell_length_c     8.10276
_cell_angle_alpha  128.65869
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00458
_cell_volume       279.95338
_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 0.80768 0.35932 0.95320 1.00000
  Li2 Li 0.80776 0.63389 0.78683 1.00000
  Li3 Li 0.30758 0.66518 0.39768 1.00000
  Li4 Li 0.80740 0.26461 0.58224 1.00000
  Li5 Li 0.30737 0.39005 0.49604 1.00000
  Li6 Li 0.30782 0.04958 0.51695 1.00000
  Li7 Li 0.80758 0.73392 0.19840 1.00000
  Li8 Li 0.30773 0.83252 0.03011 1.00000
  Tm1 Tm 0.30784 0.18258 0.00165 1.00000
  Pb1 Pb 0.80795 0.02084 0.13489 1.00000
  Pb2 Pb 0.30774 0.46957 0.89408 1.00000
  Pb3 Pb 0.80764 0.44913 0.34710 1.00000
  Pb4 Pb 0.80791 0.94882 0.66083 1.00000
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