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Ca2In6Pb

Alexandria ALEX

Alex-ID: agm005676142 · 空间群: Immm (#71)

基础信息

化学式
Ca2In6Pb
Alex-ID
agm005676142
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
264.82
ų
晶胞参数 a
5.1277
Å
晶胞参数 b
6.6778
Å
晶胞参数 c
8.7957
Å
α 角
112.31
°
β 角
106.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2In6Pb
Ca
2.00 · 22.2%
In
6.00 · 66.7%
Pb
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1386
eV/atom
形成能
-0.1388
eV/atom
校正后总能量
-25.5799
eV
原始总能量
-25.5799
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0066
eV
费米能级态密度
5.4727
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_686_spg71

分解产物

Ca2InPb5 CaIn2 In

计算时间

2023-07-06 13:02:57.682414

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: agm005676142).

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 agm005676142
data_agm005676142
_cell_length_a     5.12769
_cell_length_b     6.67781
_cell_length_c     8.79569
_cell_angle_alpha  112.30934
_cell_angle_beta   106.71966
_cell_angle_gamma  90.00000
_cell_volume       264.82166
_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
  Ca1 Ca 0.88485 0.38526 0.77052 1.00000
  Ca2 Ca 0.11515 0.61474 0.22948 1.00000
  In1 In 0.69852 0.95709 0.39563 1.00000
  In2 In 0.30148 0.04291 0.60437 1.00000
  In3 In 0.30148 0.56146 0.60437 1.00000
  In4 In 0.50000 0.27227 1.00000 1.00000
  In5 In 0.50000 0.72773 1.00000 1.00000
  In6 In 0.69852 0.43854 0.39563 1.00000
  Pb1 Pb 1.00000 0.00000 0.00000 1.00000
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