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CdRe2H8Pb

Alexandria ALEX

Alex-ID: agm007469976 · 空间群: C2/m (#12)

基础信息

化学式
CdRe2H8Pb
Alex-ID
agm007469976
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
120.08
ų
晶胞参数 a
3.0226
Å
晶胞参数 b
7.4880
Å
晶胞参数 c
6.6321
Å
α 角
119.54
°
β 角
78.74
°
γ 角
113.15
°

组成

元素组成(原子分数)
组成信息
化学式
CdRe2H8Pb
Cd
1.00 · 8.3%
Re
2.00 · 16.7%
H
8.00 · 66.7%
Pb
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1844
eV/atom
形成能
0.1276
eV/atom
校正后总能量
-53.9152
eV
原始总能量
-53.9152
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0245
eV
费米能级态密度
2.3423
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1115_spg12

分解产物

Re8H Cd2ReH7 Pb H6Pb

计算时间

2024-03-05 22:38:45.206603

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: agm007469976).

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 agm007469976
data_agm007469976
_cell_length_a     3.02258
_cell_length_b     7.48803
_cell_length_c     6.63208
_cell_angle_alpha  119.53929
_cell_angle_beta   78.73946
_cell_angle_gamma  113.15302
_cell_volume       120.07550
_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 0.00000 0.00000 0.00000 1.00000
  Re1 Re 0.40592 0.69939 0.58519 1.00000
  Re2 Re 0.59408 0.30061 0.41481 1.00000
  H1 H 0.37252 0.02648 0.31331 1.00000
  H2 H 0.74531 0.57781 0.67216 1.00000
  H3 H 0.62748 0.97352 0.68669 1.00000
  H4 H 0.25469 0.42219 0.32784 1.00000
  H5 H 0.56792 0.76990 0.37304 1.00000
  H6 H 0.43208 0.23010 0.62696 1.00000
  H7 H 0.03313 0.79988 0.51588 1.00000
  H8 H 0.96687 0.20012 0.48412 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
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