Na5(SnPb3)2

Alexandria ALEX

Alex-ID: agm005654587 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Na5(SnPb3)2

Alex-ID

agm005654587

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

781.99

Å³

晶胞参数 a

3.5224

晶胞参数 b

11.5134

晶胞参数 c

19.2825

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Na5(SnPb3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

能量与稳定性

凸包上方能量

0.0758

eV/atom

形成能

-0.0896

eV/atom

校正后总能量

-76.0324

原始总能量

-76.0324

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.9015

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C6_56_spg55

分解产物

NaPb3 NaSn NaPb

计算时间

2023-06-20 10:01:11.792898

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: agm005654587).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005654587
data_agm005654587
_cell_length_a     3.52236
_cell_length_b     11.51335
_cell_length_c     19.28246
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       781.98507
_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 0.50000 0.30713 0.43579 1.00000
  Na2 Na 0.50000 0.69287 0.56421 1.00000
  Na3 Na 0.50000 0.80713 0.06421 1.00000
  Na4 Na 0.50000 0.19287 0.93579 1.00000
  Na5 Na 0.50000 0.54406 0.27964 1.00000
  Na6 Na 0.50000 0.45594 0.72036 1.00000
  Na7 Na 0.50000 0.04406 0.22036 1.00000
  Na8 Na 0.50000 0.95594 0.77964 1.00000
  Na9 Na 0.50000 0.50000 0.00000 1.00000
  Na10 Na 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.29752 0.27615 1.00000
  Sn2 Sn 0.00000 0.70248 0.72385 1.00000
  Sn3 Sn 0.00000 0.79752 0.22385 1.00000
  Sn4 Sn 0.00000 0.20248 0.77615 1.00000
  Pb1 Pb 0.00000 0.07248 0.36475 1.00000
  Pb2 Pb 0.00000 0.92752 0.63525 1.00000
  Pb3 Pb 0.00000 0.57248 0.13525 1.00000
  Pb4 Pb 0.00000 0.42752 0.86475 1.00000
  Pb5 Pb 0.50000 0.31073 0.13653 1.00000
  Pb6 Pb 0.50000 0.68927 0.86347 1.00000
  Pb7 Pb 0.50000 0.81073 0.36347 1.00000
  Pb8 Pb 0.50000 0.18927 0.63653 1.00000
  Pb9 Pb 0.00000 0.56694 0.42560 1.00000
  Pb10 Pb 0.00000 0.43306 0.57440 1.00000
  Pb11 Pb 0.00000 0.06694 0.07440 1.00000
  Pb12 Pb 0.00000 0.93306 0.92560 1.00000

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