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DyH8Rh3

Alexandria ALEX

Alex-ID: agm007406463 · 空间群: Pm (#6)

基础信息

化学式
DyH8Rh3
Alex-ID
agm007406463
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
109.44
ų
晶胞参数 a
4.9692
Å
晶胞参数 b
4.3887
Å
晶胞参数 c
5.5798
Å
α 角
90.46
°
β 角
89.99
°
γ 角
115.92
°

组成

元素组成(原子分数)
组成信息
化学式
DyH8Rh3
Dy
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.0450
eV/atom
形成能
-0.3237
eV/atom
校正后总能量
-56.4603
eV
原始总能量
-56.4603
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0678
eV
费米能级态密度
1.8250
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_807_spg6

分解产物

DyH6Rh H8Rh3 Rh

计算时间

2024-03-05 23:26:30.841033

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: agm007406463).

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 agm007406463
data_agm007406463
_cell_length_a     4.96915
_cell_length_b     4.38865
_cell_length_c     5.57976
_cell_angle_alpha  90.45769
_cell_angle_beta   89.98739
_cell_angle_gamma  115.92003
_cell_volume       109.43795
_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 0.90884 0.57491 0.62404 1.00000
  H1 H 0.47525 0.62889 0.62430 1.00000
  H2 H 0.17120 0.65859 0.29670 1.00000
  H3 H 0.44779 0.07237 0.62667 1.00000
  H4 H 0.93981 0.07047 0.39050 1.00000
  H5 H 0.17239 0.65930 0.95161 1.00000
  H6 H 0.47739 0.13498 0.12762 1.00000
  H7 H 0.65740 0.67941 0.12347 1.00000
  H8 H 0.94052 0.07150 0.86260 1.00000
  Rh1 Rh 0.05971 0.90374 0.12558 1.00000
  Rh2 Rh 0.55187 0.89741 0.37246 1.00000
  Rh3 Rh 0.55263 0.89873 0.87845 1.00000
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