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Ca6SnPb5

Alexandria ALEX

Alex-ID: agm006089145 · 空间群: Immm (#71)

基础信息

化学式
Ca6SnPb5
Alex-ID
agm006089145
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
355.80
ų
晶胞参数 a
5.0785
Å
晶胞参数 b
9.2412
Å
晶胞参数 c
9.2412
Å
α 角
110.62
°
β 角
105.90
°
γ 角
105.90
°

组成

元素组成(原子分数)
组成信息
化学式
Ca6SnPb5
Pb
5.00 · 41.7%
Ca
6.00 · 50.0%
Sn
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0042
eV/atom
形成能
-0.5406
eV/atom
校正后总能量
-41.0440
eV
原始总能量
-41.0440
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0360
eV
费米能级态密度
3.7392
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

CaSn CaPb

计算时间

2023-08-20 04:29:54.144324

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: agm006089145).

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 agm006089145
data_agm006089145
_cell_length_a     5.07854
_cell_length_b     9.24115
_cell_length_c     9.24115
_cell_angle_alpha  110.61913
_cell_angle_beta   105.89976
_cell_angle_gamma  105.89979
_cell_volume       355.80098
_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
  Pb1 Pb 0.50000 0.16837 0.83163 1.00000
  Pb2 Pb 1.00000 0.33536 0.66464 1.00000
  Pb3 Pb 0.50000 0.50000 0.50000 1.00000
  Pb4 Pb 0.00000 0.66464 0.33536 1.00000
  Pb5 Pb 0.50000 0.83163 0.16837 1.00000
  Ca1 Ca 0.24684 0.08137 0.41263 1.00000
  Ca2 Ca 0.75316 0.58737 0.91863 1.00000
  Ca3 Ca 0.74364 0.24383 0.24383 1.00000
  Ca4 Ca 0.25636 0.75617 0.75617 1.00000
  Ca5 Ca 0.24684 0.41263 0.08137 1.00000
  Ca6 Ca 0.75316 0.91863 0.58737 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
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