导航

HEAS Data Platform · 材料科学计算数据库

Mg2Bi4Pb3

Alexandria ALEX

Alex-ID: agm005646496 · 空间群: P-1 (#2)

基础信息

化学式
Mg2Bi4Pb3
Alex-ID
agm005646496
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
279.01
ų
晶胞参数 a
4.8272
Å
晶胞参数 b
6.5394
Å
晶胞参数 c
10.5565
Å
α 角
115.13
°
β 角
92.69
°
γ 角
68.80
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Bi4Pb3
Mg
2.00 · 22.2%
Bi
4.00 · 44.4%
Pb
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0620
eV/atom
形成能
-0.0167
eV/atom
校正后总能量
-29.9882
eV
原始总能量
-29.9882
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0726
eV
费米能级态密度
4.1921
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_847_spg12

分解产物

Mg8Bi6Pb Pb Bi

计算时间

2023-06-27 11:12:52.859524

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: agm005646496).

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 agm005646496
data_agm005646496
_cell_length_a     4.82717
_cell_length_b     6.53942
_cell_length_c     10.55646
_cell_angle_alpha  115.12964
_cell_angle_beta   92.68772
_cell_angle_gamma  68.79520
_cell_volume       279.00992
_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
  Mg1 Mg 0.36868 0.32180 0.88356 1.00000
  Mg2 Mg 0.63132 0.67820 0.11644 1.00000
  Bi1 Bi 0.67289 0.60206 0.80340 1.00000
  Bi2 Bi 0.92206 0.00319 0.31447 1.00000
  Bi3 Bi 0.07794 0.99681 0.68553 1.00000
  Bi4 Bi 0.32711 0.39794 0.19660 1.00000
  Pb1 Pb 0.29417 0.31479 0.54484 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
  Pb3 Pb 0.70583 0.68521 0.45516 1.00000
获取直接链接