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MgGa(H3Au)2

Alexandria ALEX

Alex-ID: agm007692890 · 空间群: P1 (#1)

基础信息

化学式
MgGa(H3Au)2
Alex-ID
agm007692890
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
137.20
ų
晶胞参数 a
4.3158
Å
晶胞参数 b
7.0573
Å
晶胞参数 c
5.2808
Å
α 角
73.13
°
β 角
114.87
°
γ 角
106.50
°

组成

元素组成(原子分数)
组成信息
化学式
MgGa(H3Au)2
Mg
1.00 · 10.0%
Ga
1.00 · 10.0%
H
6.00 · 60.0%
Au
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.2050
eV/atom
形成能
0.0257
eV/atom
校正后总能量
-30.3604
eV
原始总能量
-30.3604
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
0.3937
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_2469_spg1

分解产物

MgH6 MgAu3 GaAu H6Au

计算时间

2024-02-09 05:48:16

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: agm007692890).

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 agm007692890
data_agm007692890
_cell_length_a     4.31583
_cell_length_b     7.05734
_cell_length_c     5.28083
_cell_angle_alpha  73.13055
_cell_angle_beta   114.87134
_cell_angle_gamma  106.49900
_cell_volume       137.19686
_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 0.90825 0.82915 0.10209 1.00000
  Ga1 Ga 0.45514 0.38594 0.93661 1.00000
  H1 H 0.12713 0.39392 0.98122 1.00000
  H2 H 0.73602 0.24498 0.25418 1.00000
  H3 H 0.46975 0.37838 0.64909 1.00000
  H4 H 0.78064 0.56076 0.07910 1.00000
  H5 H 0.69430 0.98625 0.68487 1.00000
  H6 H 0.46987 0.74660 0.31662 1.00000
  Au1 Au 0.58765 0.99271 0.29708 1.00000
  Au2 Au 0.27125 0.98131 0.69914 1.00000
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