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MgPb2(ClO)2

Alexandria ALEX

Alex-ID: agm017493662 · 空间群: C2/m (#12)

基础信息

化学式
MgPb2(ClO)2
Alex-ID
agm017493662
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
153.04
ų
晶胞参数 a
6.3432
Å
晶胞参数 b
6.3432
Å
晶胞参数 c
7.7110
Å
α 角
61.53
°
β 角
118.47
°
γ 角
145.29
°

组成

元素组成(原子分数)
组成信息
化学式
MgPb2(ClO)2
Mg
1.00 · 14.3%
Pb
2.00 · 28.6%
Cl
2.00 · 28.6%
O
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0546
eV/atom
形成能
-1.9497
eV/atom
校正后总能量
-35.0829
eV
原始总能量
-33.6784
eV

电子结构

间接带隙
2.8070
eV
直接带隙
2.9481
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_49_spg12

分解产物

Pb2Cl2O MgO

计算时间

2025-05-25 22:59:42

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: agm017493662).

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 agm017493662
data_agm017493662
_cell_length_a     6.34320
_cell_length_b     6.34320
_cell_length_c     7.71097
_cell_angle_alpha  61.52793
_cell_angle_beta   118.47207
_cell_angle_gamma  145.29354
_cell_volume       153.04132
_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 0.00000 0.50000 1.00000
  Pb1 Pb 0.80350 0.19650 0.72994 1.00000
  Pb2 Pb 0.19650 0.80350 0.27006 1.00000
  Cl1 Cl 0.44681 0.55319 0.23244 1.00000
  Cl2 Cl 0.55319 0.44681 0.76756 1.00000
  O1 O 0.18103 0.81897 0.55978 1.00000
  O2 O 0.81897 0.18103 0.44022 1.00000
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