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Na4Sr3Pb4

Alexandria ALEX

Alex-ID: agm005707520 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Na4Sr3Pb4
Alex-ID
agm005707520
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
371.90
ų
晶胞参数 a
5.3185
Å
晶胞参数 b
7.9977
Å
晶胞参数 c
9.9753
Å
α 角
113.63
°
β 角
105.46
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Na4Sr3Pb4
Na
4.00 · 36.4%
Sr
3.00 · 27.3%
Pb
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0921
eV/atom
形成能
-0.2664
eV/atom
校正后总能量
-28.1089
eV
原始总能量
-28.1089
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
9.5353
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

Na2SrPb Na15Pb4 SrPb

计算时间

2023-06-29 21:25:44.178680

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: agm005707520).

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 agm005707520
data_agm005707520
_cell_length_a     5.31852
_cell_length_b     7.99770
_cell_length_c     9.97528
_cell_angle_alpha  113.63293
_cell_angle_beta   105.46116
_cell_angle_gamma  90.00000
_cell_volume       371.90071
_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 0.32587 0.12325 0.65174 1.00000
  Na2 Na 0.67413 0.47151 0.34826 1.00000
  Na3 Na 0.67413 0.87675 0.34826 1.00000
  Na4 Na 0.32587 0.52849 0.65174 1.00000
  Sr1 Sr 0.12171 0.12171 0.24342 1.00000
  Sr2 Sr 0.87829 0.87829 0.75658 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Pb1 Pb 0.20478 0.70478 0.40956 1.00000
  Pb2 Pb 0.79522 0.29522 0.59044 1.00000
  Pb3 Pb 0.50000 0.81128 0.00000 1.00000
  Pb4 Pb 0.50000 0.18872 1.00000 1.00000
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