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MgH7(RuAu)2

Alexandria ALEX

Alex-ID: agm006498705 · 空间群: Imm2 (#44)

基础信息

化学式
MgH7(RuAu)2
Alex-ID
agm006498705
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
119.74
ų
晶胞参数 a
7.4175
Å
晶胞参数 b
7.4175
Å
晶胞参数 c
7.4175
Å
α 角
154.60
°
β 角
136.62
°
γ 角
50.94
°

组成

元素组成(原子分数)
组成信息
化学式
MgH7(RuAu)2
Mg
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2769
eV/atom
形成能
0.1053
eV/atom
校正后总能量
-48.1159
eV
原始总能量
-48.1159
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
3.7969
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_90_spg12

分解产物

H6Au Mg2H6Ru Au Ru

计算时间

2024-02-29 03:54:47.090464

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: agm006498705).

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 agm006498705
data_agm006498705
_cell_length_a     7.41747
_cell_length_b     7.41747
_cell_length_c     7.41747
_cell_angle_alpha  154.60135
_cell_angle_beta   136.62093
_cell_angle_gamma  50.93726
_cell_volume       119.73734
_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 0.69404 0.50000 0.19404 1.00000
  H1 H 0.72580 0.08804 0.63776 1.00000
  H2 H 0.56656 0.75359 0.81296 1.00000
  H3 H 0.94654 0.40636 0.54018 1.00000
  H4 H 0.54972 0.91196 0.63776 1.00000
  H5 H 0.05937 0.24641 0.81296 1.00000
  H6 H 0.13382 0.59364 0.54018 1.00000
  H7 H 0.08646 0.00000 0.08646 1.00000
  Ru1 Ru 0.06151 0.12179 0.93972 1.00000
  Ru2 Ru 0.81793 0.87821 0.93972 1.00000
  Au1 Au 0.62555 0.19625 0.42930 1.00000
  Au2 Au 0.23305 0.80375 0.42930 1.00000
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