导航

HEAS Data Platform · 材料科学计算数据库

Mg2PaPb4

Alexandria ALEX

Alex-ID: agm005993495 · 空间群: Cmmm (#65)

基础信息

化学式
Mg2PaPb4
Alex-ID
agm005993495
元素数
3
位点数
7
空间群
Cmmm (#65)
晶系
orthorhombic
体积
200.66
ų
晶胞参数 a
4.8965
Å
晶胞参数 b
6.5197
Å
晶胞参数 c
6.5197
Å
α 角
105.40
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2PaPb4
Mg
2.00 · 28.6%
Pa
1.00 · 14.3%
Pb
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0914
eV/atom
形成能
0.0473
eV/atom
校正后总能量
-27.1901
eV
原始总能量
-27.1901
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0166
eV
费米能级态密度
6.9873
总磁矩
0.6555
μB

其他信息

原型 ID

AB2C4_2467_spg65

分解产物

Pa7Pb Pb MgPb

计算时间

2023-10-13 19:06:58

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: agm005993495).

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 agm005993495
data_agm005993495
_cell_length_a     4.89646
_cell_length_b     6.51972
_cell_length_c     6.51973
_cell_angle_alpha  105.39694
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00002
_cell_volume       200.66300
_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 0.00000 0.73082 0.26918 1.00000
  Mg2 Mg 1.00000 0.26918 0.73082 1.00000
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 1.00000 0.78644 0.78644 1.00000
  Pb2 Pb 0.00000 0.21356 0.21356 1.00000
  Pb3 Pb 0.50000 0.00000 0.50000 1.00000
  Pb4 Pb 0.50000 0.50000 0.00000 1.00000
获取直接链接