导航

HEAS Data Platform · 材料科学计算数据库

Mg2H5Au2

Alexandria ALEX

Alex-ID: agm007133776 · 空间群: Cm (#8)

基础信息

化学式
Mg2H5Au2
Alex-ID
agm007133776
元素数
3
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
214.56
ų
晶胞参数 a
7.0548
Å
晶胞参数 b
7.0548
Å
晶胞参数 c
9.1791
Å
α 角
78.16
°
β 角
78.16
°
γ 角
28.72
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H5Au2
Mg
4.00 · 22.2%
H
10.00 · 55.6%
Au
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1825
eV/atom
形成能
-0.1038
eV/atom
校正后总能量
-53.7544
eV
原始总能量
-53.7544
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
2.0806
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1435_spg8

分解产物

MgH6 Mg2Au3 MgAu3

计算时间

2024-01-27 19:02:26.289815

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: agm007133776).

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 agm007133776
data_agm007133776
_cell_length_a     7.05481
_cell_length_b     7.05481
_cell_length_c     9.17913
_cell_angle_alpha  78.16294
_cell_angle_beta   78.16294
_cell_angle_gamma  28.72133
_cell_volume       214.56020
_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 0.88196 0.38197 0.32161 1.00000
  Mg2 Mg 0.11926 0.61926 0.65648 1.00000
  Mg3 Mg 0.38197 0.88196 0.82161 1.00000
  Mg4 Mg 0.61926 0.11926 0.15648 1.00000
  H1 H 0.97987 0.48005 0.81284 1.00000
  H2 H 0.51767 0.01781 0.65609 1.00000
  H3 H 0.48005 0.97987 0.31284 1.00000
  H4 H 0.01781 0.51767 0.15609 1.00000
  H5 H 0.83801 0.33794 0.72710 1.00000
  H6 H 0.16222 0.66223 0.21909 1.00000
  H7 H 0.33794 0.83801 0.22710 1.00000
  H8 H 0.66223 0.16222 0.71909 1.00000
  H9 H 0.76373 0.26380 0.01850 1.00000
  H10 H 0.26380 0.76373 0.51850 1.00000
  Au1 Au 0.01805 0.51809 0.97368 1.00000
  Au2 Au 0.51809 0.01805 0.47368 1.00000
  Au3 Au 0.71904 0.21904 0.86462 1.00000
  Au4 Au 0.21904 0.71904 0.36462 1.00000
获取直接链接