Mg2Bi2Pb3

Alexandria ALEX

Alex-ID: agm009765643 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Mg2Bi2Pb3

Alex-ID

agm009765643

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

412.77

Å³

晶胞参数 a

3.4491

晶胞参数 b

8.7549

晶胞参数 c

13.7012

α 角

93.59

β 角

89.12

γ 角

88.79

组成

元素组成（原子分数）

组成信息

化学式

Mg2Bi2Pb3

4.00 · 28.6%

6.00 · 42.9%

能量与稳定性

凸包上方能量

0.0760

eV/atom

形成能

-0.0252

eV/atom

校正后总能量

-44.5048

原始总能量

-44.5048

电子结构

间接带隙

0.0000

直接带隙

0.0694

费米能级态密度

4.8148

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C3_178_spg12

分解产物

Mg8Bi6Pb Pb Bi

计算时间

2024-03-06 23:21:25.817645

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: agm009765643).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm009765643
data_agm009765643
_cell_length_a     3.44915
_cell_length_b     8.75494
_cell_length_c     13.70116
_cell_angle_alpha  93.58850
_cell_angle_beta   89.11637
_cell_angle_gamma  88.79196
_cell_volume       412.77402
_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 0.16849 0.09765 0.67709 1.00000
  Mg2 Mg 0.73278 0.02719 0.34727 1.00000
  Mg3 Mg 0.73488 0.56428 0.39324 1.00000
  Mg4 Mg 0.17569 0.54977 0.60629 1.00000
  Bi1 Bi 0.66594 0.79906 0.72787 1.00000
  Bi2 Bi 0.28533 0.30952 0.27519 1.00000
  Bi3 Bi 0.22174 0.75930 0.23483 1.00000
  Bi4 Bi 0.22868 0.12272 0.90076 1.00000
  Pb1 Pb 0.67360 0.26888 0.52500 1.00000
  Pb2 Pb 0.21688 0.83878 0.48974 1.00000
  Pb3 Pb 0.67159 0.41016 0.79224 1.00000
  Pb4 Pb 0.15245 0.42373 0.04847 1.00000
  Pb5 Pb 0.76727 0.04292 0.11049 1.00000
  Pb6 Pb 0.55479 0.73993 0.96052 1.00000

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