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MgBiPb4

Alexandria ALEX

Alex-ID: agm005753489 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式
MgBiPb4
Alex-ID
agm005753489
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
364.46
ų
晶胞参数 a
8.2148
Å
晶胞参数 b
8.2148
Å
晶胞参数 c
9.6491
Å
α 角
90.00
°
β 角
90.00
°
γ 角
145.96
°

组成

元素组成（原子分数）
组成信息
化学式
MgBiPb4
Mg
2.00 · 16.7%
Bi
2.00 · 16.7%
Pb
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0568
eV/atom
形成能
-0.0022
eV/atom
校正后总能量
-40.6446
eV
原始总能量
-40.6446
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0358
eV
费米能级态密度
6.1718
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1415_spg36

分解产物

Mg8Bi6Pb Pb Bi

计算时间

2023-08-05 17:23:04.596151

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: agm005753489).

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 agm005753489
data_agm005753489
_cell_length_a     8.21477
_cell_length_b     8.21477
_cell_length_c     9.64908
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  145.96359
_cell_volume       364.45807
_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 0.83300 0.16700 0.04971 1.00000
  Mg2 Mg 0.16700 0.83300 0.54971 1.00000
  Bi1 Bi 0.66802 0.33198 0.32181 1.00000
  Bi2 Bi 0.33198 0.66802 0.82181 1.00000
  Pb1 Pb 0.00413 0.99587 0.79690 1.00000
  Pb2 Pb 0.99587 0.00413 0.29690 1.00000
  Pb3 Pb 0.49615 0.50385 0.04940 1.00000
  Pb4 Pb 0.50385 0.49615 0.54940 1.00000
  Pb5 Pb 0.83277 0.16723 0.55575 1.00000
  Pb6 Pb 0.16723 0.83277 0.05575 1.00000
  Pb7 Pb 0.66939 0.33061 0.79303 1.00000
  Pb8 Pb 0.33061 0.66939 0.29303 1.00000
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