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Tb2Y4Ho5

Alexandria ALEX

Alex-ID: agm005641827 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Y4Ho5
Alex-ID
agm005641827
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
355.33
ų
晶胞参数 a
6.6204
Å
晶胞参数 b
6.6204
Å
晶胞参数 c
9.2472
Å
α 角
75.42
°
β 角
75.42
°
γ 角
66.86
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Y4Ho5
Tb
2.00 · 18.2%
Y
4.00 · 36.4%
Ho
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.1327
eV/atom
形成能
0.1275
eV/atom
校正后总能量
-56.6067
eV
原始总能量
-56.6067
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
19.3718
总磁矩
0.0021
μB

其他信息

原型 ID

A2B4C5_297_spg12

分解产物

Tb5YHo12 Tb2Ho Y5Ho

计算时间

2023-06-22 19:06:31.964102

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: agm005641827).

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 agm005641827
data_agm005641827
_cell_length_a     6.62036
_cell_length_b     6.62043
_cell_length_c     9.24716
_cell_angle_alpha  75.41964
_cell_angle_beta   75.41905
_cell_angle_gamma  66.85948
_cell_volume       355.33076
_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 0.14633 0.14634 0.87829 1.00000
  Tb2 Tb 0.85367 0.85366 0.12171 1.00000
  Y1 Y 0.32145 0.32151 0.50031 1.00000
  Y2 Y 0.67855 0.67849 0.49969 1.00000
  Y3 Y 0.67201 0.67201 0.87555 1.00000
  Y4 Y 0.32799 0.32799 0.12445 1.00000
  Ho1 Ho 0.65429 0.21108 0.78081 1.00000
  Ho2 Ho 0.34571 0.78892 0.21919 1.00000
  Ho3 Ho 0.00000 0.00000 0.50000 1.00000
  Ho4 Ho 0.21107 0.65429 0.78081 1.00000
  Ho5 Ho 0.78893 0.34571 0.21919 1.00000
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