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Mg(In3Pb)2

Alexandria ALEX

Alex-ID: agm005651491 · 空间群: C2/c (#15)

基础信息

化学式
Mg(In3Pb)2
Alex-ID
agm005651491
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
495.95
ų
晶胞参数 a
8.3912
Å
晶胞参数 b
8.7228
Å
晶胞参数 c
8.3912
Å
α 角
64.44
°
β 角
85.15
°
γ 角
64.44
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(In3Pb)2
Mg
2.00 · 11.1%
In
12.00 · 66.7%
Pb
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0621
eV/atom
形成能
0.0368
eV/atom
校正后总能量
-50.5956
eV
原始总能量
-50.5956
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
7.7825
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_654_spg15

分解产物

MgIn6 Pb

计算时间

2023-07-08 16:57:43.076343

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: agm005651491).

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 agm005651491
data_agm005651491
_cell_length_a     8.39118
_cell_length_b     8.72276
_cell_length_c     8.39118
_cell_angle_alpha  64.44061
_cell_angle_beta   85.14970
_cell_angle_gamma  64.44061
_cell_volume       495.94766
_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 0.84714 0.75000 0.15286 1.00000
  Mg2 Mg 0.15286 0.25000 0.84714 1.00000
  In1 In 0.40687 0.54231 0.66166 1.00000
  In2 In 0.33834 0.95769 0.59313 1.00000
  In3 In 0.59313 0.45769 0.33834 1.00000
  In4 In 0.66166 0.04231 0.40687 1.00000
  In5 In 0.93257 0.13006 0.62683 1.00000
  In6 In 0.37317 0.36994 0.06743 1.00000
  In7 In 0.06743 0.86994 0.37317 1.00000
  In8 In 0.62683 0.63006 0.93257 1.00000
  In9 In 0.19745 0.80934 0.00915 1.00000
  In10 In 0.99085 0.69066 0.80255 1.00000
  In11 In 0.80255 0.19066 0.99085 1.00000
  In12 In 0.00915 0.30934 0.19745 1.00000
  Pb1 Pb 0.42764 0.92351 0.20412 1.00000
  Pb2 Pb 0.79588 0.57649 0.57236 1.00000
  Pb3 Pb 0.57236 0.07649 0.79588 1.00000
  Pb4 Pb 0.20412 0.42351 0.42764 1.00000
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