导航

HEAS Data Platform · 材料科学计算数据库

DyAl(H4Ru)2

Alexandria ALEX

Alex-ID: agm007450111 · 空间群: C2/m (#12)

基础信息

化学式
DyAl(H4Ru)2
Alex-ID
agm007450111
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
94.56
ų
晶胞参数 a
4.4493
Å
晶胞参数 b
4.4493
Å
晶胞参数 c
6.2042
Å
α 角
69.69
°
β 角
69.69
°
γ 角
56.93
°

组成

元素组成(原子分数)
组成信息
化学式
DyAl(H4Ru)2
Dy
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0745
eV/atom
形成能
-0.3617
eV/atom
校正后总能量
-57.1596
eV
原始总能量
-57.1596
eV

电子结构

间接带隙
0.2611
eV
直接带隙
0.9316
eV
费米能级态密度
0.1885
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_303_spg148

分解产物

AlH3Ru DyH5Ru

计算时间

2024-04-22 09:02:19.192322

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: agm007450111).

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 agm007450111
data_agm007450111
_cell_length_a     4.44931
_cell_length_b     4.44931
_cell_length_c     6.20419
_cell_angle_alpha  69.68743
_cell_angle_beta   69.68743
_cell_angle_gamma  56.92751
_cell_volume       94.55715
_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 0.50000 0.50000 0.00000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  H1 H 0.06217 0.06217 0.82742 1.00000
  H2 H 0.27803 0.27803 0.37832 1.00000
  H3 H 0.93783 0.93783 0.17258 1.00000
  H4 H 0.72197 0.72197 0.62168 1.00000
  H5 H 0.41557 0.93291 0.17820 1.00000
  H6 H 0.58443 0.06709 0.82180 1.00000
  H7 H 0.93291 0.41557 0.17820 1.00000
  H8 H 0.06709 0.58443 0.82180 1.00000
  Ru1 Ru 0.71147 0.71147 0.35640 1.00000
  Ru2 Ru 0.28853 0.28853 0.64360 1.00000
获取直接链接