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Na5(InPb)4

Alexandria ALEX

Alex-ID: agm005716610 · 空间群: I4/m (#87)

基础信息

化学式
Na5(InPb)4
Alex-ID
agm005716610
元素数
3
位点数
13
空间群
I4/m (#87)
晶系
tetragonal
体积
396.52
ų
晶胞参数 a
4.7577
Å
晶胞参数 b
9.4341
Å
晶胞参数 c
9.4341
Å
α 角
86.35
°
β 角
75.40
°
γ 角
75.40
°

组成

元素组成(原子分数)
组成信息
化学式
Na5(InPb)4
Na
5.00 · 38.5%
In
4.00 · 30.8%
Pb
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0611
eV/atom
形成能
-0.0731
eV/atom
校正后总能量
-33.4579
eV
原始总能量
-33.4579
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
5.1076
总磁矩
0.0000
μB

其他信息

原型 ID

A4B4C5_0_spg87

分解产物

NaIn2 NaPb3 NaPb

计算时间

2023-07-01 00:09:59.336394

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: agm005716610).

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 agm005716610
data_agm005716610
_cell_length_a     4.75767
_cell_length_b     9.43408
_cell_length_c     9.43408
_cell_angle_alpha  86.35459
_cell_angle_beta   75.39502
_cell_angle_gamma  75.39502
_cell_volume       396.51896
_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 0.71275 0.92404 0.65046 1.00000
  Na2 Na 0.28725 0.07596 0.34954 1.00000
  Na3 Na 0.00000 0.00000 0.00000 1.00000
  Na4 Na 0.63679 0.65046 0.07596 1.00000
  Na5 Na 0.36321 0.34954 0.92404 1.00000
  In1 In 0.89045 0.52456 0.69455 1.00000
  In2 In 0.58500 0.30545 0.52456 1.00000
  In3 In 0.10955 0.47544 0.30545 1.00000
  In4 In 0.41500 0.69455 0.47544 1.00000
  Pb1 Pb 0.75855 0.29492 0.18798 1.00000
  Pb2 Pb 0.24145 0.70508 0.81202 1.00000
  Pb3 Pb 0.94653 0.81202 0.29492 1.00000
  Pb4 Pb 0.05347 0.18798 0.70508 1.00000
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