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MgZr(H3Ru)2

Alexandria ALEX

Alex-ID: agm007474167 · 空间群: C2/c (#15)

基础信息

化学式
MgZr(H3Ru)2
Alex-ID
agm007474167
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
179.92
ų
晶胞参数 a
5.7266
Å
晶胞参数 b
5.7266
Å
晶胞参数 c
5.7904
Å
α 角
79.55
°
β 角
79.55
°
γ 角
99.27
°

组成

元素组成(原子分数)
组成信息
化学式
MgZr(H3Ru)2
Mg
2.00 · 10.0%
Zr
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1589
eV/atom
形成能
-0.2682
eV/atom
校正后总能量
-101.6289
eV
原始总能量
-101.6289
eV

电子结构

间接带隙
0.3236
eV
直接带隙
0.5468
eV
费米能级态密度
-0.0123
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_543_spg15

分解产物

Mg2H6Ru ZrH3Ru Ru

计算时间

2024-03-05 16:49:06.515503

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: agm007474167).

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 agm007474167
data_agm007474167
_cell_length_a     5.72663
_cell_length_b     5.72663
_cell_length_c     5.79036
_cell_angle_alpha  79.55164
_cell_angle_beta   79.55164
_cell_angle_gamma  99.26583
_cell_volume       179.91703
_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 0.83988 0.16012 0.75000 1.00000
  Mg2 Mg 0.16012 0.83988 0.25000 1.00000
  Zr1 Zr 0.39121 0.60879 0.75000 1.00000
  Zr2 Zr 0.60879 0.39121 0.25000 1.00000
  H1 H 0.43747 0.94197 0.88580 1.00000
  H2 H 0.05803 0.56253 0.61420 1.00000
  H3 H 0.56253 0.05803 0.11420 1.00000
  H4 H 0.94197 0.43747 0.38580 1.00000
  H5 H 0.16859 0.21729 0.89338 1.00000
  H6 H 0.78271 0.83141 0.60662 1.00000
  H7 H 0.83141 0.78271 0.10662 1.00000
  H8 H 0.21729 0.16859 0.39338 1.00000
  H9 H 0.55383 0.33005 0.62296 1.00000
  H10 H 0.66995 0.44617 0.87704 1.00000
  H11 H 0.44617 0.66995 0.37704 1.00000
  H12 H 0.33005 0.55383 0.12296 1.00000
  Ru1 Ru 0.08477 0.32359 0.17237 1.00000
  Ru2 Ru 0.67641 0.91523 0.32763 1.00000
  Ru3 Ru 0.91523 0.67641 0.82763 1.00000
  Ru4 Ru 0.32359 0.08477 0.67237 1.00000
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