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Cs(H4Pb)2

Alexandria ALEX

Alex-ID: agm098008625 · 空间群: P1 (#1)

基础信息

化学式
Cs(H4Pb)2
Alex-ID
agm098008625
元素数
3
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
197.07
ų
晶胞参数 a
4.4501
Å
晶胞参数 b
7.4707
Å
晶胞参数 c
6.5000
Å
α 角
110.73
°
β 角
89.55
°
γ 角
102.13
°

组成

元素组成(原子分数)
组成信息
化学式
Cs(H4Pb)2
Cs
1.00 · 9.1%
H
8.00 · 72.7%
Pb
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.2308
eV/atom
形成能
0.1252
eV/atom
校正后总能量
-32.8137
eV
原始总能量
-32.8137
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
1.4937
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_844_spg12

分解产物

Cs4Pb9 CsH10 Pb

计算时间

2025-04-29 18:22:48

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: agm098008625).

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 agm098008625
data_agm098008625
_cell_length_a     4.45006
_cell_length_b     7.47072
_cell_length_c     6.50001
_cell_angle_alpha  110.72547
_cell_angle_beta   89.55113
_cell_angle_gamma  102.12828
_cell_volume       197.07500
_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 0.54821 0.11713 0.12064 1.00000
  H1 H 0.88204 0.54334 0.37782 1.00000
  H2 H 0.90598 0.78489 0.78447 1.00000
  H3 H 0.05831 0.00086 0.41732 1.00000
  H4 H 0.94027 0.88449 0.77297 1.00000
  H5 H 0.63210 0.17943 0.63067 1.00000
  H6 H 0.48758 0.72456 0.20431 1.00000
  H7 H 0.95934 0.54580 0.91308 1.00000
  H8 H 0.10042 0.20955 0.89614 1.00000
  Pb1 Pb 0.06707 0.29908 0.66015 1.00000
  Pb2 Pb 0.91868 0.71089 0.22244 1.00000
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