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Dy6IrRh5

Alexandria ALEX

Alex-ID: agm066412843 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy6IrRh5
Alex-ID
agm066412843
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
241.27
ų
晶胞参数 a
7.6399
Å
晶胞参数 b
7.6399
Å
晶胞参数 c
8.3806
Å
α 角
57.01
°
β 角
57.01
°
γ 角
37.05
°

组成

元素组成（原子分数）
组成信息
化学式
Dy6IrRh5
Dy
6.00 · 50.0%
Ir
1.00 · 8.3%
Rh
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8759
eV/atom
校正后总能量
-83.7516
eV
原始总能量
-83.7516
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
5.2106
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_87_spg12

分解产物

Dy6IrRh5

计算时间

2024-10-26 01:12:48.192547

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: agm066412843).

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 agm066412843
data_agm066412843
_cell_length_a     7.63987
_cell_length_b     7.63987
_cell_length_c     8.38059
_cell_angle_alpha  57.00699
_cell_angle_beta   57.00699
_cell_angle_gamma  37.04848
_cell_volume       241.26564
_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 0.08284 0.08284 0.58489 1.00000
  Dy2 Dy 0.58280 0.58280 0.08280 1.00000
  Dy3 Dy 0.24945 0.24945 0.75094 1.00000
  Dy4 Dy 0.75055 0.75055 0.24906 1.00000
  Dy5 Dy 0.41720 0.41720 0.91720 1.00000
  Dy6 Dy 0.91716 0.91716 0.41511 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.16729 0.16729 0.16706 1.00000
  Rh2 Rh 0.33187 0.33187 0.33595 1.00000
  Rh3 Rh 0.50000 0.50000 0.50000 1.00000
  Rh4 Rh 0.66813 0.66813 0.66405 1.00000
  Rh5 Rh 0.83271 0.83271 0.83294 1.00000
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