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Li3(CdPb2)2

Alexandria ALEX

Alex-ID: agm005674460 · 空间群: P-1 (#2)

基础信息

化学式
Li3(CdPb2)2
Alex-ID
agm005674460
元素数
3
位点数
18
空间群
P-1 (#2)
晶系
triclinic
体积
445.99
ų
晶胞参数 a
8.9197
Å
晶胞参数 b
6.3068
Å
晶胞参数 c
8.2996
Å
α 角
99.72
°
β 角
102.52
°
γ 角
81.25
°

组成

元素组成(原子分数)
组成信息
化学式
Li3(CdPb2)2
Li
6.00 · 33.3%
Cd
4.00 · 22.2%
Pb
8.00 · 44.4%

能量与稳定性

凸包上方能量
0.0538
eV/atom
形成能
-0.1332
eV/atom
校正后总能量
-47.2417
eV
原始总能量
-47.2417
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0412
eV
费米能级态密度
6.2276
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_1106_spg2

分解产物

LiCd3 Pb LiPb

计算时间

2023-06-27 13:14:26.337684

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: agm005674460).

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 agm005674460
data_agm005674460
_cell_length_a     8.91967
_cell_length_b     6.30675
_cell_length_c     8.29963
_cell_angle_alpha  99.72223
_cell_angle_beta   102.51891
_cell_angle_gamma  81.24809
_cell_volume       445.99117
_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 0.93508 0.67458 0.63950 1.00000
  Li2 Li 0.29449 0.09148 0.69535 1.00000
  Li3 Li 0.06492 0.32542 0.36050 1.00000
  Li4 Li 0.70551 0.90852 0.30465 1.00000
  Li5 Li 0.38417 0.66523 0.27633 1.00000
  Li6 Li 0.61583 0.33477 0.72367 1.00000
  Cd1 Cd 0.71466 0.41437 0.38333 1.00000
  Cd2 Cd 0.50755 0.25670 0.04252 1.00000
  Cd3 Cd 0.28534 0.58563 0.61667 1.00000
  Cd4 Cd 0.49245 0.74330 0.95748 1.00000
  Pb1 Pb 0.06078 0.83096 0.35448 1.00000
  Pb2 Pb 0.19124 0.03053 0.04906 1.00000
  Pb3 Pb 0.93922 0.16904 0.64552 1.00000
  Pb4 Pb 0.80876 0.96947 0.95094 1.00000
  Pb5 Pb 0.82632 0.49413 0.06860 1.00000
  Pb6 Pb 0.41754 0.19207 0.39243 1.00000
  Pb7 Pb 0.17368 0.50587 0.93140 1.00000
  Pb8 Pb 0.58246 0.80793 0.60757 1.00000
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