Cs5(PbS2)2

Alexandria ALEX

Alex-ID: agm005654370 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Cs5(PbS2)2

Alex-ID

agm005654370

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

527.82

Å³

晶胞参数 a

4.9666

晶胞参数 b

11.6136

晶胞参数 c

9.5805

α 角

98.22

β 角

105.02

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Cs5(PbS2)2

5.00 · 45.5%

2.00 · 18.2%

4.00 · 36.4%

能量与稳定性

凸包上方能量

0.0492

eV/atom

形成能

-1.0716

eV/atom

校正后总能量

-39.9961

原始总能量

-37.3423

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

1.0472

总磁矩

0.0000

μB

其他信息

原型 ID

A2B4C5_369_spg12

分解产物

Cs2S Cs2PbS2 Pb

计算时间

2023-06-24 09:33:51.346404

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: agm005654370).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005654370
data_agm005654370
_cell_length_a     4.96658
_cell_length_b     11.61361
_cell_length_c     9.58048
_cell_angle_alpha  98.22495
_cell_angle_beta   105.02475
_cell_angle_gamma  89.99888
_cell_volume       527.82250
_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 0.85491 0.57180 0.70981 1.00000
  Cs2 Cs 0.14509 0.42820 0.29019 1.00000
  Cs3 Cs 0.80085 0.17079 0.60170 1.00000
  Cs4 Cs 0.50000 0.00000 0.00000 1.00000
  Cs5 Cs 0.19915 0.82921 0.39830 1.00000
  Pb1 Pb 0.46625 0.34188 0.93247 1.00000
  Pb2 Pb 0.53375 0.65812 0.06753 1.00000
  S1 S 0.32396 0.35778 0.64792 1.00000
  S2 S 0.02043 0.78070 0.04084 1.00000
  S3 S 0.67604 0.64222 0.35208 1.00000
  S4 S 0.97957 0.21930 0.95916 1.00000

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