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MgAl2H7Pb

Alexandria ALEX

Alex-ID: agm006777591 · 空间群: I-4m2 (#119)

基础信息

化学式
MgAl2H7Pb
Alex-ID
agm006777591
元素数
4
位点数
11
空间群
I-4m2 (#119)
晶系
tetragonal
体积
122.65
ų
晶胞参数 a
10.2717
Å
晶胞参数 b
10.2717
Å
晶胞参数 c
10.2717
Å
α 角
160.34
°
β 角
160.34
°
γ 角
27.95
°

组成

元素组成(原子分数)
组成信息
化学式
MgAl2H7Pb
Mg
1.00 · 9.1%
Al
2.00 · 18.2%
H
7.00 · 63.6%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2653
eV/atom
形成能
0.1172
eV/atom
校正后总能量
-34.1834
eV
原始总能量
-34.1834
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.4750
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D7_238_spg119

分解产物

AlH3 MgH2 Pb Al

计算时间

2024-01-28 07:22:22.170939

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: agm006777591).

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 agm006777591
data_agm006777591
_cell_length_a     10.27175
_cell_length_b     10.27175
_cell_length_c     10.27175
_cell_angle_alpha  160.33714
_cell_angle_beta   160.33714
_cell_angle_gamma  27.94746
_cell_volume       122.65009
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.12751 0.62751 0.50000 1.00000
  Al2 Al 0.37249 0.87249 0.50000 1.00000
  H1 H 0.39400 0.39400 0.00000 1.00000
  H2 H 0.25000 0.75000 0.50000 1.00000
  H3 H 0.60600 0.60600 0.00000 1.00000
  H4 H 0.02926 0.52926 0.50000 1.00000
  H5 H 0.88735 0.88735 0.00000 1.00000
  H6 H 0.47074 0.97074 0.50000 1.00000
  H7 H 0.11265 0.11265 0.00000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
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