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Tb5NdHo12

Alexandria ALEX

Alex-ID: agm068309766 · 空间群: C2/m (#12)

基础信息

化学式
Tb5NdHo12
Alex-ID
agm068309766
元素数
3
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
564.67
ų
晶胞参数 a
6.1540
Å
晶胞参数 b
6.1540
Å
晶胞参数 c
17.3390
Å
α 角
86.63
°
β 角
93.37
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5NdHo12
Tb
5.00 · 27.8%
Nd
1.00 · 5.6%
Ho
12.00 · 66.7%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
0.0079
eV/atom
校正后总能量
-82.7346
eV
原始总能量
-82.7346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
22.0238
总磁矩
0.0004
μB

其他信息

原型 ID

AB5C12_18_spg12

分解产物

Tb2Ho7 TbNdHo4 Tb2Ho

计算时间

2025-03-29 17:17:07

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: agm068309766).

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 agm068309766
data_agm068309766
_cell_length_a     6.15395
_cell_length_b     6.15395
_cell_length_c     17.33905
_cell_angle_alpha  86.63364
_cell_angle_beta   93.36636
_cell_angle_gamma  59.98847
_cell_volume       564.67249
_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 0.50000 0.50000 0.00000 1.00000
  Tb2 Tb 0.83334 0.83334 0.00000 1.00000
  Tb3 Tb 0.16666 0.16666 0.00000 1.00000
  Tb4 Tb 0.33329 0.33329 0.50000 1.00000
  Tb5 Tb 0.66671 0.66671 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.50000 1.00000
  Ho1 Ho 0.77842 0.22158 0.83387 1.00000
  Ho2 Ho 0.22158 0.77842 0.16613 1.00000
  Ho3 Ho 0.60932 0.39068 0.33093 1.00000
  Ho4 Ho 0.39068 0.60932 0.66907 1.00000
  Ho5 Ho 0.94324 0.72299 0.33092 1.00000
  Ho6 Ho 0.72299 0.94324 0.66908 1.00000
  Ho7 Ho 0.27701 0.05676 0.33092 1.00000
  Ho8 Ho 0.05676 0.27701 0.66908 1.00000
  Ho9 Ho 0.88847 0.44465 0.16613 1.00000
  Ho10 Ho 0.55535 0.11153 0.16613 1.00000
  Ho11 Ho 0.44465 0.88847 0.83387 1.00000
  Ho12 Ho 0.11153 0.55535 0.83387 1.00000
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