导航

HEAS Data Platform · 材料科学计算数据库

Cs2Pb2Se2S

Alexandria ALEX

Alex-ID: agm004545192 · 空间群: C2/m (#12)

基础信息

化学式
Cs2Pb2Se2S
Alex-ID
agm004545192
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
291.34
ų
晶胞参数 a
4.9954
Å
晶胞参数 b
8.3172
Å
晶胞参数 c
8.7244
Å
α 角
59.13
°
β 角
89.95
°
γ 角
72.45
°

组成

元素组成(原子分数)
组成信息
化学式
Cs2Pb2Se2S
Cs
2.00 · 28.6%
Pb
2.00 · 28.6%
Se
2.00 · 28.6%
S
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0261
eV/atom
形成能
-0.8806
eV/atom
校正后总能量
-26.4021
eV
原始总能量
-25.7386
eV

电子结构

间接带隙
1.2395
eV
直接带隙
1.5063
eV
费米能级态密度
-0.0057
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_142_spg12

分解产物

Cs2PbSe2 PbS

计算时间

2022-06-23 02:42:21.619639

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: agm004545192).

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 agm004545192
data_agm004545192
_cell_length_a     4.99536
_cell_length_b     8.31720
_cell_length_c     8.72436
_cell_angle_alpha  59.12815
_cell_angle_beta   89.94777
_cell_angle_gamma  72.44701
_cell_volume       291.34340
_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 0.54808 0.90563 0.77187 1.00000
  Cs2 Cs 0.45192 0.09437 0.22813 1.00000
  Pb1 Pb 0.80135 0.39719 0.70523 1.00000
  Pb2 Pb 0.19865 0.60281 0.29477 1.00000
  Se1 Se 0.83505 0.33038 0.41563 1.00000
  Se2 Se 0.16495 0.66962 0.58437 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
获取直接链接