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Mg2Pb2Cl7

Alexandria ALEX

Alex-ID: agm003326558 · 空间群: C2/m (#12)

基础信息

化学式
Mg2Pb2Cl7
Alex-ID
agm003326558
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
373.07
ų
晶胞参数 a
6.1395
Å
晶胞参数 b
8.1657
Å
晶胞参数 c
8.1657
Å
α 角
110.35
°
β 角
97.72
°
γ 角
97.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Pb2Cl7
Mg
2.00 · 18.2%
Pb
2.00 · 18.2%
Cl
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1742
eV/atom
形成能
-1.6932
eV/atom
校正后总能量
-38.0078
eV
原始总能量
-38.0078
eV

电子结构

间接带隙
0.2472
eV
直接带隙
0.4993
eV
费米能级态密度
1.0634
总磁矩
1.0224
μB

其他信息

原型 ID

A2B2C7_258_spg12

分解产物

PbCl2 Pb MgCl2

计算时间

2022-01-22 10:27:31.886281

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: agm003326558).

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 agm003326558
data_agm003326558
_cell_length_a     6.13952
_cell_length_b     8.16572
_cell_length_c     8.16572
_cell_angle_alpha  110.34764
_cell_angle_beta   97.71635
_cell_angle_gamma  97.71635
_cell_volume       373.07270
_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 0.88408 0.22473 0.22473 1.00000
  Mg2 Mg 0.11592 0.77527 0.77527 1.00000
  Pb1 Pb 0.50000 0.31609 0.68391 1.00000
  Pb2 Pb 0.50000 0.68391 0.31609 1.00000
  Cl1 Cl 0.32579 0.91479 0.62164 1.00000
  Cl2 Cl 0.67421 0.37836 0.08521 1.00000
  Cl3 Cl 0.67421 0.08521 0.37836 1.00000
  Cl4 Cl 0.32579 0.62164 0.91479 1.00000
  Cl5 Cl 0.00000 0.00000 0.00000 1.00000
  Cl6 Cl 0.77185 0.59286 0.59286 1.00000
  Cl7 Cl 0.22815 0.40714 0.40714 1.00000
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