Mg(In3Pb)2

Alexandria ALEX

Alex-ID: agm071455035 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

Mg(In3Pb)2

Alex-ID

agm071455035

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

996.17

Å³

晶胞参数 a

9.9872

晶胞参数 b

9.9872

晶胞参数 c

9.9872

α 角

90.00

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

Mg(In3Pb)2

4.00 · 11.1%

24.00 · 66.7%

8.00 · 22.2%

能量与稳定性

凸包上方能量

0.0693

eV/atom

形成能

0.0440

eV/atom

校正后总能量

-100.9311

原始总能量

-100.9311

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.8646

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C6_5885_spg212

分解产物

MgIn6 Pb

计算时间

2024-09-10 06:49:16.956977

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: agm071455035).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm071455035
data_agm071455035
_cell_length_a     9.98723
_cell_length_b     9.98723
_cell_length_c     9.98723
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       996.17290
_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 0.12500 0.12500 0.12500 1.00000
  Mg2 Mg 0.37500 0.87500 0.62500 1.00000
  Mg3 Mg 0.87500 0.62500 0.37500 1.00000
  Mg4 Mg 0.62500 0.37500 0.87500 1.00000
  In1 In 0.66419 0.40035 0.54253 1.00000
  In2 In 0.83581 0.59965 0.04253 1.00000
  In3 In 0.33581 0.90035 0.95747 1.00000
  In4 In 0.16419 0.09965 0.45747 1.00000
  In5 In 0.54253 0.66419 0.40035 1.00000
  In6 In 0.04253 0.83581 0.59965 1.00000
  In7 In 0.95747 0.33581 0.90035 1.00000
  In8 In 0.45747 0.16419 0.09965 1.00000
  In9 In 0.40035 0.54253 0.66419 1.00000
  In10 In 0.59965 0.04253 0.83581 1.00000
  In11 In 0.90035 0.95747 0.33581 1.00000
  In12 In 0.09965 0.45747 0.16419 1.00000
  In13 In 0.65035 0.41419 0.20747 1.00000
  In14 In 0.84965 0.58581 0.70747 1.00000
  In15 In 0.15035 0.08581 0.79253 1.00000
  In16 In 0.34965 0.91419 0.29253 1.00000
  In17 In 0.91419 0.29253 0.34965 1.00000
  In18 In 0.08581 0.79253 0.15035 1.00000
  In19 In 0.58581 0.70747 0.84965 1.00000
  In20 In 0.41419 0.20747 0.65035 1.00000
  In21 In 0.79253 0.15035 0.08581 1.00000
  In22 In 0.29253 0.34965 0.91419 1.00000
  In23 In 0.20747 0.65035 0.41419 1.00000
  In24 In 0.70747 0.84965 0.58581 1.00000
  Pb1 Pb 0.89657 0.89657 0.89657 1.00000
  Pb2 Pb 0.60343 0.10343 0.39657 1.00000
  Pb3 Pb 0.10343 0.39657 0.60343 1.00000
  Pb4 Pb 0.39657 0.60343 0.10343 1.00000
  Pb5 Pb 0.14657 0.64657 0.85343 1.00000
  Pb6 Pb 0.35343 0.35343 0.35343 1.00000
  Pb7 Pb 0.64657 0.85343 0.14657 1.00000
  Pb8 Pb 0.85343 0.14657 0.64657 1.00000

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