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Tb2Dy3Ho5

Alexandria ALEX

Alex-ID: agm003345554 · 空间群: Ibam (#72)

基础信息

化学式
Tb2Dy3Ho5
Alex-ID
agm003345554
元素数
3
位点数
20
空间群
Ibam (#72)
晶系
orthorhombic
体积
645.17
ų
晶胞参数 a
6.6297
Å
晶胞参数 b
10.8889
Å
晶胞参数 c
10.8889
Å
α 角
61.35
°
β 角
72.28
°
γ 角
72.28
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Dy3Ho5
Tb
4.00 · 20.0%
Dy
6.00 · 30.0%
Ho
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.2784
eV/atom
形成能
0.2740
eV/atom
校正后总能量
-86.4573
eV
原始总能量
-86.4573
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
31.3622
总磁矩
0.0007
μB

其他信息

原型 ID

A2B3C5_100_spg72

分解产物

Tb2DyHo6 Dy2Ho7 TbDy5

计算时间

2022-02-02 14:06:54.051934

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: agm003345554).

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 agm003345554
data_agm003345554
_cell_length_a     6.62968
_cell_length_b     10.88891
_cell_length_c     10.88891
_cell_angle_alpha  61.34975
_cell_angle_beta   72.27653
_cell_angle_gamma  72.27651
_cell_volume       645.16996
_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
  Tb1 Tb 0.02766 0.73704 0.20763 1.00000
  Tb2 Tb 0.97234 0.26296 0.79237 1.00000
  Tb3 Tb 0.52766 0.20763 0.73704 1.00000
  Tb4 Tb 0.47234 0.79237 0.26296 1.00000
  Dy1 Dy 0.25000 0.00000 0.00000 1.00000
  Dy2 Dy 0.75000 0.00000 0.00000 1.00000
  Dy3 Dy 0.32776 0.46097 0.88351 1.00000
  Dy4 Dy 0.67224 0.53903 0.11649 1.00000
  Dy5 Dy 0.82776 0.88351 0.46097 1.00000
  Dy6 Dy 0.17224 0.11649 0.53903 1.00000
  Ho1 Ho 0.25000 0.50000 0.50000 1.00000
  Ho2 Ho 0.75000 0.50000 0.50000 1.00000
  Ho3 Ho 0.43220 0.81780 0.81780 1.00000
  Ho4 Ho 0.06780 0.18220 0.18220 1.00000
  Ho5 Ho 0.56780 0.18220 0.18220 1.00000
  Ho6 Ho 0.93220 0.81780 0.81780 1.00000
  Ho7 Ho 0.16909 0.42754 0.23428 1.00000
  Ho8 Ho 0.83091 0.57246 0.76572 1.00000
  Ho9 Ho 0.66909 0.23428 0.42754 1.00000
  Ho10 Ho 0.33091 0.76572 0.57246 1.00000
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