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Tb3(TmHf)4

Alexandria ALEX

Alex-ID: agm009353886 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tb3(TmHf)4
Alex-ID
agm009353886
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
298.71
ų
晶胞参数 a
16.6141
Å
晶胞参数 b
16.6141
Å
晶胞参数 c
3.3450
Å
α 角
88.51
°
β 角
88.51
°
γ 角
18.88
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3(TmHf)4
Tb
3.00 · 27.3%
Tm
4.00 · 36.4%
Hf
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1793
eV/atom
形成能
0.1759
eV/atom
校正后总能量
-69.6617
eV
原始总能量
-69.6617
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
16.2700
总磁矩
-0.0016
μB

其他信息

原型 ID

A3B4C4_25_spg71

分解产物

Tb5Tm4 TbTm5 Hf

计算时间

2024-06-28 00:07:00.367989

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: agm009353886).

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 agm009353886
data_agm009353886
_cell_length_a     16.61405
_cell_length_b     16.61405
_cell_length_c     3.34501
_cell_angle_alpha  88.50516
_cell_angle_beta   88.50516
_cell_angle_gamma  18.88282
_cell_volume       298.71098
_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 0.63263 0.63263 0.53113 1.00000
  Tb2 Tb 0.36737 0.36737 0.46887 1.00000
  Tb3 Tb 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.09508 0.09508 0.05127 1.00000
  Tm2 Tm 0.27840 0.27840 0.99233 1.00000
  Tm3 Tm 0.72160 0.72160 0.00767 1.00000
  Tm4 Tm 0.90492 0.90492 0.94873 1.00000
  Hf1 Hf 0.53848 0.53848 0.74911 1.00000
  Hf2 Hf 0.46152 0.46152 0.25089 1.00000
  Hf3 Hf 0.81161 0.81161 0.48325 1.00000
  Hf4 Hf 0.18839 0.18839 0.51675 1.00000
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