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DyMg2H7

Alexandria ALEX

Alex-ID: agm006205147 · 空间群: Cm (#8)

基础信息

化学式
DyMg2H7
Alex-ID
agm006205147
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
98.26
ų
晶胞参数 a
3.4034
Å
晶胞参数 b
5.0858
Å
晶胞参数 c
6.0490
Å
α 角
101.52
°
β 角
106.37
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
DyMg2H7
Dy
1.00 · 10.0%
Mg
2.00 · 20.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.0644
eV/atom
形成能
-0.3874
eV/atom
校正后总能量
-34.3452
eV
原始总能量
-34.3452
eV

电子结构

间接带隙
2.2269
eV
直接带隙
3.1909
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_615_spg2

分解产物

DyH3 MgH2

计算时间

2025-06-11 21:21:39

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: agm006205147).

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 agm006205147
data_agm006205147
_cell_length_a     3.40345
_cell_length_b     5.08585
_cell_length_c     6.04902
_cell_angle_alpha  101.52249
_cell_angle_beta   106.37065
_cell_angle_gamma  89.96940
_cell_volume       98.26214
_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
  Dy1 Dy 0.03276 0.96664 0.91508 1.00000
  Mg1 Mg 0.69943 0.56679 0.25033 1.00000
  Mg2 Mg 0.40763 0.39669 0.66718 1.00000
  H1 H 0.99347 0.35435 0.83738 1.00000
  H2 H 0.53907 0.70091 0.92777 1.00000
  H3 H 0.41763 0.01579 0.68486 1.00000
  H4 H 0.18867 0.78846 0.22740 1.00000
  H5 H 0.24473 0.35134 0.33859 1.00000
  H6 H 0.87135 0.65369 0.59128 1.00000
  H7 H 0.60525 0.20534 0.06013 1.00000
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