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Ba3Na3Pb8

Alexandria ALEX

Alex-ID: agm003376747 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Ba3Na3Pb8
Alex-ID
agm003376747
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
495.12
ų
晶胞参数 a
5.0489
Å
晶胞参数 b
10.4186
Å
晶胞参数 c
10.4186
Å
α 角
71.15
°
β 角
75.98
°
γ 角
75.98
°

组成

元素组成（原子分数）
组成信息
化学式
Ba3Na3Pb8
Ba
3.00 · 21.4%
Na
3.00 · 21.4%
Pb
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0509
eV/atom
形成能
-0.3142
eV/atom
校正后总能量
-43.7908
eV
原始总能量
-43.7908
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
5.9758
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_27_spg71

分解产物

Ba3Pb5 NaPb

计算时间

2022-02-10 09:27:50.338084

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: agm003376747).

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 agm003376747
data_agm003376747
_cell_length_a     5.04892
_cell_length_b     10.41862
_cell_length_c     10.41862
_cell_angle_alpha  71.15491
_cell_angle_beta   75.97751
_cell_angle_gamma  75.97751
_cell_volume       495.11849
_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
  Ba1 Ba 0.50000 0.50000 0.50000 1.00000
  Ba2 Ba 0.78594 0.21406 0.21406 1.00000
  Ba3 Ba 0.21406 0.78594 0.78594 1.00000
  Na1 Na 0.50000 0.00000 0.00000 1.00000
  Na2 Na 0.00000 0.80740 0.19260 1.00000
  Na3 Na 0.00000 0.19260 0.80740 1.00000
  Pb1 Pb 0.64734 0.05284 0.65249 1.00000
  Pb2 Pb 0.35266 0.94716 0.34751 1.00000
  Pb3 Pb 0.64734 0.65249 0.05284 1.00000
  Pb4 Pb 0.35266 0.34751 0.94716 1.00000
  Pb5 Pb 0.84870 0.78938 0.51322 1.00000
  Pb6 Pb 0.15130 0.21062 0.48678 1.00000
  Pb7 Pb 0.84870 0.51322 0.78938 1.00000
  Pb8 Pb 0.15130 0.48678 0.21062 1.00000
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