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CrH6Pb

Alexandria ALEX

Alex-ID: agm079263152 · 空间群: Imm2 (#44)

基础信息

化学式
CrH6Pb
Alex-ID
agm079263152
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
78.81
ų
晶胞参数 a
5.0998
Å
晶胞参数 b
3.6087
Å
晶胞参数 c
5.0933
Å
α 角
69.25
°
β 角
68.49
°
γ 角
69.28
°

组成

元素组成(原子分数)
组成信息
化学式
CrH6Pb
Cr
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.2726
eV/atom
形成能
0.2106
eV/atom
校正后总能量
-31.0852
eV
原始总能量
-31.0852
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.7797
eV
费米能级态密度
0.3203
总磁矩
1.9658
μB

其他信息

原型 ID

ABC6_8_spg148

分解产物

H6Pb CrH Pb

计算时间

2025-06-25 22:54:31

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: agm079263152).

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 agm079263152
data_agm079263152
_cell_length_a     5.09978
_cell_length_b     3.60873
_cell_length_c     5.09333
_cell_angle_alpha  69.24772
_cell_angle_beta   68.49473
_cell_angle_gamma  69.27942
_cell_volume       78.80527
_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
  Cr1 Cr 0.69856 0.74927 0.80290 1.00000
  H1 H 0.69097 0.24899 0.81105 1.00000
  H2 H 0.40305 0.75469 0.08779 1.00000
  H3 H 0.05918 0.60610 0.72838 1.00000
  H4 H 0.81181 0.54524 0.09865 1.00000
  H5 H 0.41182 0.95494 0.67680 1.00000
  H6 H 0.77854 0.89007 0.44161 1.00000
  Pb1 Pb 0.14606 0.25072 0.35282 1.00000
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