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Ba5PbSe6

Alexandria ALEX

Alex-ID: agm003676580 · 空间群: C2/m (#12)

基础信息

化学式
Ba5PbSe6
Alex-ID
agm003676580
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
433.19
ų
晶胞参数 a
8.0927
Å
晶胞参数 b
8.0975
Å
晶胞参数 c
8.0969
Å
α 角
60.00
°
β 角
80.40
°
γ 角
70.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ba5PbSe6
Ba
5.00 · 41.7%
Pb
1.00 · 8.3%
Se
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-1.7913
eV/atom
校正后总能量
-55.7619
eV
原始总能量
-55.7618
eV

电子结构

间接带隙
2.1911
eV
直接带隙
2.4423
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_83_spg12

分解产物

PbSe BaSe

计算时间

2022-04-10 02:50:45.298294

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: agm003676580).

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 agm003676580
data_agm003676580
_cell_length_a     8.09275
_cell_length_b     8.09753
_cell_length_c     8.09695
_cell_angle_alpha  59.99764
_cell_angle_beta   80.39910
_cell_angle_gamma  70.51594
_cell_volume       433.19104
_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 0.16605 0.66790 1.00000
  Ba2 Ba 1.00000 0.33309 0.33383 1.00000
  Ba3 Ba 0.50000 0.50000 0.00000 1.00000
  Ba4 Ba 0.00000 0.66691 0.66617 1.00000
  Ba5 Ba 0.50000 0.83395 0.33210 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75429 0.08199 0.32564 1.00000
  Se2 Se 0.24571 0.59236 0.32564 1.00000
  Se3 Se 0.24532 0.24375 1.00000 1.00000
  Se4 Se 0.75468 0.75625 0.00000 1.00000
  Se5 Se 0.75429 0.40764 0.67436 1.00000
  Se6 Se 0.24571 0.91801 0.67436 1.00000
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