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Tb5Sm2YHo

Alexandria ALEX

Alex-ID: agm005153997 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Tb5Sm2YHo
Alex-ID
agm005153997
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
586.72
ų
晶胞参数 a
8.6264
Å
晶胞参数 b
8.6264
Å
晶胞参数 c
9.9686
Å
α 角
115.64
°
β 角
115.64
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tb5Sm2YHo
Tb
10.00 · 55.6%
Sm
4.00 · 22.2%
Y
2.00 · 11.1%
Ho
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.2865
eV/atom
形成能
0.2819
eV/atom
校正后总能量
-82.2261
eV
原始总能量
-82.2261
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
25.3910
总磁矩
0.0001
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

Tb2Ho TbSm4Y Tb5Y

计算时间

2023-01-19 21:42:44.580490

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: agm005153997).

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 agm005153997
data_agm005153997
_cell_length_a     8.62637
_cell_length_b     8.62637
_cell_length_c     9.96856
_cell_angle_alpha  115.63767
_cell_angle_beta   115.63767
_cell_angle_gamma  90.00000
_cell_volume       586.71759
_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 0.92855 0.42855 0.27915 1.00000
  Tb2 Tb 0.64940 0.14940 0.72085 1.00000
  Tb3 Tb 0.07145 0.57145 0.72085 1.00000
  Tb4 Tb 0.14940 0.07145 0.72085 1.00000
  Tb5 Tb 0.57145 0.64940 0.72085 1.00000
  Tb6 Tb 0.85060 0.92855 0.27915 1.00000
  Tb7 Tb 0.42855 0.35060 0.27915 1.00000
  Tb8 Tb 0.35060 0.85060 0.27915 1.00000
  Tb9 Tb 0.50000 0.50000 0.00000 1.00000
  Tb10 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.11812 0.38188 0.00000 1.00000
  Sm2 Sm 0.61812 0.11812 1.00000 1.00000
  Sm3 Sm 0.38188 0.88188 0.00000 1.00000
  Sm4 Sm 0.88188 0.61812 0.00000 1.00000
  Y1 Y 0.25000 0.25000 0.50000 1.00000
  Y2 Y 0.75000 0.75000 0.50000 1.00000
  Ho1 Ho 0.25000 0.75000 0.50000 1.00000
  Ho2 Ho 0.75000 0.25000 0.50000 1.00000
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