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Tb4Y8Ho

Alexandria ALEX

Alex-ID: agm097733876 · 空间群: Cm (#8)

基础信息

化学式
Tb4Y8Ho
Alex-ID
agm097733876
元素数
3
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
419.43
ų
晶胞参数 a
3.5530
Å
晶胞参数 b
11.8278
Å
晶胞参数 c
11.5182
Å
α 角
61.57
°
β 角
90.03
°
γ 角
81.39
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y8Ho
Tb
4.00 · 30.8%
Y
8.00 · 61.5%
Ho
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0376
eV/atom
形成能
0.0327
eV/atom
校正后总能量
-74.3877
eV
原始总能量
-74.3877
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
21.4741
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_799_spg65

分解产物

Tb2Y7 Tb5Y Y5Ho

计算时间

2025-06-19 20:33:20

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: agm097733876).

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 agm097733876
data_agm097733876
_cell_length_a     3.55296
_cell_length_b     11.82784
_cell_length_c     11.51820
_cell_angle_alpha  61.57044
_cell_angle_beta   90.02744
_cell_angle_gamma  81.38596
_cell_volume       419.42706
_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 0.96193 0.84468 0.12829 1.00000
  Tb2 Tb 0.14282 0.48300 0.00121 1.00000
  Tb3 Tb 0.07728 0.61604 0.45678 1.00000
  Tb4 Tb 0.89627 0.97808 0.61296 1.00000
  Y1 Y 0.79641 0.17509 0.07920 1.00000
  Y2 Y 0.61475 0.53796 0.23551 1.00000
  Y3 Y 0.55073 0.67086 0.69034 1.00000
  Y4 Y 0.72963 0.30966 0.56393 1.00000
  Y5 Y 0.42471 0.92010 0.35917 1.00000
  Y6 Y 0.26760 0.23306 0.33315 1.00000
  Y7 Y 0.19472 0.38110 0.78112 1.00000
  Y8 Y 0.49836 0.77325 0.91149 1.00000
  Ho1 Ho 0.34480 0.07711 0.84686 1.00000
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