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MgCuH6Ru

Alexandria ALEX

Alex-ID: agm007015753 · 空间群: Imma (#74)

基础信息

化学式
MgCuH6Ru
Alex-ID
agm007015753
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
147.44
ų
晶胞参数 a
6.2284
Å
晶胞参数 b
6.2284
Å
晶胞参数 c
6.2284
Å
α 角
132.51
°
β 角
121.31
°
γ 角
78.73
°

组成

元素组成(原子分数)
组成信息
化学式
MgCuH6Ru
Mg
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2014
eV/atom
形成能
-0.0226
eV/atom
校正后总能量
-69.3444
eV
原始总能量
-69.3444
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0085
eV
费米能级态密度
8.3409
总磁矩
-0.3470
μB

其他信息

原型 ID

ABCD6_120_spg74

分解产物

CuH4 Mg2H6Ru Ru Cu

计算时间

2024-03-15 21:53:05.024599

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: agm007015753).

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 agm007015753
data_agm007015753
_cell_length_a     6.22844
_cell_length_b     6.22844
_cell_length_c     6.22844
_cell_angle_alpha  132.51446
_cell_angle_beta   121.30752
_cell_angle_gamma  78.73147
_cell_volume       147.44179
_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 0.28928 0.03928 0.25000 1.00000
  Mg2 Mg 0.71072 0.96072 0.75000 1.00000
  Cu1 Cu 0.00000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  H1 H 0.34275 0.59275 0.75000 1.00000
  H2 H 0.91105 0.16105 0.75000 1.00000
  H3 H 0.37352 0.13058 0.75124 1.00000
  H4 H 0.87934 0.62228 0.74876 1.00000
  H5 H 0.37352 0.62228 0.24294 1.00000
  H6 H 0.87934 0.13058 0.25706 1.00000
  H7 H 0.65725 0.40725 0.25000 1.00000
  H8 H 0.08895 0.83895 0.25000 1.00000
  H9 H 0.62648 0.86942 0.24876 1.00000
  H10 H 0.12066 0.37772 0.25124 1.00000
  H11 H 0.62648 0.37772 0.75706 1.00000
  H12 H 0.12066 0.86942 0.74294 1.00000
  Ru1 Ru 0.00000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.50000 0.00000 1.00000
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