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Na2Tl4Pb5

Alexandria ALEX

Alex-ID: agm005654899 · 空间群: C2/m (#12)

基础信息

化学式
Na2Tl4Pb5
Alex-ID
agm005654899
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
342.71
ų
晶胞参数 a
3.5115
Å
晶胞参数 b
8.4112
Å
晶胞参数 c
15.0043
Å
α 角
51.46
°
β 角
96.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Na2Tl4Pb5
Na
2.00 · 18.2%
Tl
4.00 · 36.4%
Pb
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.0786
eV/atom
形成能
-0.0068
eV/atom
校正后总能量
-30.7198
eV
原始总能量
-30.7198
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0665
eV
费米能级态密度
6.4770
总磁矩
0.0000
μB

其他信息

原型 ID

A2B4C5_930_spg12

分解产物

NaTlPb2 NaPb3 Tl

计算时间

2023-06-22 06:47:16.892842

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: agm005654899).

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 agm005654899
data_agm005654899
_cell_length_a     3.51145
_cell_length_b     8.41124
_cell_length_c     15.00433
_cell_angle_alpha  51.45584
_cell_angle_beta   96.71984
_cell_angle_gamma  90.00000
_cell_volume       342.70924
_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
  Na1 Na 0.55753 0.50934 0.11506 1.00000
  Na2 Na 0.44247 0.49066 0.88494 1.00000
  Tl1 Tl 0.63741 0.65885 0.27483 1.00000
  Tl2 Tl 0.07549 0.12352 0.15097 1.00000
  Tl3 Tl 0.36259 0.34115 0.72517 1.00000
  Tl4 Tl 0.92451 0.87648 0.84903 1.00000
  Pb1 Pb 0.19059 0.19853 0.38118 1.00000
  Pb2 Pb 0.80941 0.80147 0.61882 1.00000
  Pb3 Pb 0.22066 0.73963 0.44132 1.00000
  Pb4 Pb 0.50000 0.00000 0.00000 1.00000
  Pb5 Pb 0.77934 0.26037 0.55868 1.00000
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