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Cs5MgPb6

Alexandria ALEX

Alex-ID: agm006136232 · 空间群: C2/m (#12)

基础信息

化学式
Cs5MgPb6
Alex-ID
agm006136232
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
616.57
ų
晶胞参数 a
10.4284
Å
晶胞参数 b
8.0431
Å
晶胞参数 c
8.5934
Å
α 角
62.10
°
β 角
83.25
°
γ 角
75.46
°

组成

元素组成(原子分数)
组成信息
化学式
Cs5MgPb6
Cs
5.00 · 41.7%
Pb
6.00 · 50.0%
Mg
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1212
eV/atom
形成能
-0.1058
eV/atom
校正后总能量
-29.3958
eV
原始总能量
-29.3958
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
3.3264
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_54_spg12

分解产物

Cs4Pb9 CsMg5Pb3 CsPb

计算时间

2023-09-01 11:40:27.441914

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: agm006136232).

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 agm006136232
data_agm006136232
_cell_length_a     10.42843
_cell_length_b     8.04313
_cell_length_c     8.59336
_cell_angle_alpha  62.09640
_cell_angle_beta   83.25071
_cell_angle_gamma  75.45567
_cell_volume       616.57320
_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
  Cs1 Cs 0.50000 0.23156 0.53688 1.00000
  Cs2 Cs 0.00000 0.65677 0.68645 1.00000
  Cs3 Cs 1.00000 0.34323 0.31355 1.00000
  Cs4 Cs 0.50000 0.50000 0.00000 1.00000
  Cs5 Cs 0.50000 0.76844 0.46312 1.00000
  Pb1 Pb 0.66429 0.89928 0.00000 1.00000
  Pb2 Pb 0.77703 0.04969 0.21611 1.00000
  Pb3 Pb 0.22297 0.73420 0.21611 1.00000
  Pb4 Pb 0.22297 0.95031 0.78389 1.00000
  Pb5 Pb 0.77703 0.26580 0.78389 1.00000
  Pb6 Pb 0.33571 0.10072 1.00000 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
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