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Cs(H2Pb)4

Alexandria ALEX

Alex-ID: agm098104652 · 空间群: P1 (#1)

基础信息

化学式
Cs(H2Pb)4
Alex-ID
agm098104652
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
289.24
ų
晶胞参数 a
7.4642
Å
晶胞参数 b
6.8144
Å
晶胞参数 c
6.6788
Å
α 角
120.68
°
β 角
97.13
°
γ 角
89.71
°

组成

元素组成(原子分数)
组成信息
化学式
Cs(H2Pb)4
Cs
1.00 · 7.7%
H
8.00 · 61.5%
Pb
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0845
eV/atom
形成能
-0.0049
eV/atom
校正后总能量
-41.6711
eV
原始总能量
-41.6711
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
1.5471
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_876_spg1

分解产物

Cs4Pb9 CsH10 Pb

计算时间

2025-06-21 20:13:11

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: agm098104652).

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 agm098104652
data_agm098104652
_cell_length_a     7.46424
_cell_length_b     6.81436
_cell_length_c     6.67883
_cell_angle_alpha  120.67641
_cell_angle_beta   97.12716
_cell_angle_gamma  89.71471
_cell_volume       289.23822
_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 0.47287 0.82131 0.76598 1.00000
  H1 H 0.26119 0.02663 0.19603 1.00000
  H2 H 0.73649 0.48022 0.60981 1.00000
  H3 H 0.50186 0.69863 0.19060 1.00000
  H4 H 0.41351 0.31374 0.76784 1.00000
  H5 H 0.59657 0.75585 0.22664 1.00000
  H6 H 0.50464 0.29325 0.72446 1.00000
  H7 H 0.26615 0.54347 0.23124 1.00000
  H8 H 0.74345 0.00874 0.62658 1.00000
  Pb1 Pb 0.00742 0.01181 0.16280 1.00000
  Pb2 Pb 0.98968 0.50890 0.66051 1.00000
  Pb3 Pb 0.01051 0.51710 0.17143 1.00000
  Pb4 Pb 0.99569 0.02035 0.66609 1.00000
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