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Dy2AlB2Ir4Rh

Alexandria ALEX

Alex-ID: agm011197779 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Dy2AlB2Ir4Rh
Alex-ID
agm011197779
元素数
5
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
289.14
ų
晶胞参数 a
9.6088
Å
晶胞参数 b
9.6088
Å
晶胞参数 c
3.1316
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2AlB2Ir4Rh
Dy
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ir
8.00 · 40.0%
Rh
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0101
eV/atom
形成能
-0.8203
eV/atom
校正后总能量
-154.6126
eV
原始总能量
-154.6126
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
7.2354
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2E4_44_spg127

分解产物

Dy2AlIr3 Dy2B4Ir5 Dy2AlB2IrRh4 AlRh DyIr2

计算时间

2024-07-20 04:51:25.234723

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: agm011197779).

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 agm011197779
data_agm011197779
_cell_length_a     9.60877
_cell_length_b     9.60877
_cell_length_c     3.13160
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       289.13542
_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 0.67529 0.17529 0.00000 1.00000
  Dy2 Dy 0.32471 0.82471 0.00000 1.00000
  Dy3 Dy 0.17529 0.32471 0.00000 1.00000
  Dy4 Dy 0.82471 0.67529 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.00000 1.00000
  B1 B 0.12330 0.62330 0.00000 1.00000
  B2 B 0.87670 0.37670 0.00000 1.00000
  B3 B 0.62330 0.87670 0.00000 1.00000
  B4 B 0.37670 0.12330 0.00000 1.00000
  Ir1 Ir 0.56874 0.71886 0.50000 1.00000
  Ir2 Ir 0.43126 0.28114 0.50000 1.00000
  Ir3 Ir 0.06874 0.78114 0.50000 1.00000
  Ir4 Ir 0.93126 0.21886 0.50000 1.00000
  Ir5 Ir 0.28114 0.56874 0.50000 1.00000
  Ir6 Ir 0.71886 0.43126 0.50000 1.00000
  Ir7 Ir 0.21886 0.06874 0.50000 1.00000
  Ir8 Ir 0.78114 0.93126 0.50000 1.00000
  Rh1 Rh 0.50000 0.00000 0.50000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
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