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CrPb2

Alexandria ALEX

Alex-ID: agm005456744 · 空间群: I4_1/amd (#141)

基础信息

化学式
CrPb2
Alex-ID
agm005456744
元素数
2
位点数
6
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
158.54
ų
晶胞参数 a
13.7090
Å
晶胞参数 b
13.7090
Å
晶胞参数 c
13.7090
Å
α 角
165.64
°
β 角
165.64
°
γ 角
20.37
°

组成

元素组成(原子分数)
组成信息
化学式
CrPb2
Cr
2.00 · 33.3%
Pb
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4274
eV/atom
形成能
0.4274
eV/atom
校正后总能量
-31.5159
eV
原始总能量
-31.5159
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0023
eV
费米能级态密度
4.4027
总磁矩
7.7938
μB

其他信息

原型 ID

AB2_62_spg141

分解产物

Pb Cr

计算时间

2023-03-20 17:02:15.034641

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: agm005456744).

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 agm005456744
data_agm005456744
_cell_length_a     13.70904
_cell_length_b     13.70904
_cell_length_c     13.70904
_cell_angle_alpha  165.63635
_cell_angle_beta   165.63635
_cell_angle_gamma  20.36718
_cell_volume       158.53790
_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 0.00000 0.00000 0.00000 1.00000
  Cr2 Cr 0.75000 0.25000 0.50000 1.00000
  Pb1 Pb 0.56830 0.56830 0.00000 1.00000
  Pb2 Pb 0.18170 0.68170 0.50000 1.00000
  Pb3 Pb 0.43170 0.43170 0.00000 1.00000
  Pb4 Pb 0.31830 0.81830 0.50000 1.00000
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