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CdH4Pb

Alexandria ALEX

Alex-ID: agm096687752 · 空间群: I4_1/a (#88)

基础信息

化学式
CdH4Pb
Alex-ID
agm096687752
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
161.37
ų
晶胞参数 a
6.9433
Å
晶胞参数 b
6.9433
Å
晶胞参数 c
5.2445
Å
α 角
67.82
°
β 角
112.18
°
γ 角
64.53
°

组成

元素组成(原子分数)
组成信息
化学式
CdH4Pb
Cd
2.00 · 16.7%
H
8.00 · 66.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2849
eV/atom
形成能
0.2378
eV/atom
校正后总能量
-32.3284
eV
原始总能量
-32.3284
eV

电子结构

间接带隙
1.3915
eV
直接带隙
1.9656
eV
费米能级态密度
-0.0002
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

CdH4 Pb

计算时间

2025-06-11 17:46:50

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: agm096687752).

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 agm096687752
data_agm096687752
_cell_length_a     6.94327
_cell_length_b     6.94327
_cell_length_c     5.24446
_cell_angle_alpha  67.81582
_cell_angle_beta   112.18418
_cell_angle_gamma  64.53387
_cell_volume       161.37100
_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
  Cd1 Cd 0.00052 0.24978 0.99998 1.00000
  Cd2 Cd 0.75022 0.99948 0.49998 1.00000
  H1 H 0.56509 0.35345 0.08701 1.00000
  H2 H 0.80941 0.77168 0.37380 1.00000
  H3 H 0.10400 0.81477 0.91293 1.00000
  H4 H 0.52237 0.05844 0.62611 1.00000
  H5 H 0.18523 0.89600 0.41293 1.00000
  H6 H 0.22832 0.19059 0.87380 1.00000
  H7 H 0.64655 0.43491 0.58701 1.00000
  H8 H 0.94156 0.47763 0.12611 1.00000
  Pb1 Pb 0.50031 0.74960 0.99989 1.00000
  Pb2 Pb 0.25040 0.49969 0.49989 1.00000
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