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Tb6HoSc2

Alexandria ALEX

Alex-ID: agm005656458 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
Tb6HoSc2
Alex-ID
agm005656458
元素数
3
位点数
18
空间群
P6/mmm (#191)
晶系
hexagonal
体积
540.22
ų
晶胞参数 a
5.5176
Å
晶胞参数 b
11.6489
Å
晶胞参数 c
11.6489
Å
α 角
48.33
°
β 角
103.67
°
γ 角
103.67
°

组成

元素组成（原子分数）
组成信息
化学式
Tb6HoSc2
Tb
12.00 · 66.7%
Ho
2.00 · 11.1%
Sc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0881
eV/atom
形成能
0.0763
eV/atom
校正后总能量
-88.6984
eV
原始总能量
-88.6984
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
32.4324
总磁矩
0.0004
μB

其他信息

原型 ID

AB2C6_1477_spg12

分解产物

Tb5Ho Tb2HoSc5 Tb

计算时间

2023-07-09 08:52:22.192901

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: agm005656458).

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 agm005656458
data_agm005656458
_cell_length_a     5.51761
_cell_length_b     11.64890
_cell_length_c     11.64890
_cell_angle_alpha  48.33476
_cell_angle_beta   103.67410
_cell_angle_gamma  103.67410
_cell_volume       540.22451
_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 0.83276 0.50304 0.66960 1.00000
  Tb2 Tb 0.66724 0.33040 0.49696 1.00000
  Tb3 Tb 0.16724 0.49696 0.33040 1.00000
  Tb4 Tb 0.33276 0.66960 0.50304 1.00000
  Tb5 Tb 0.92029 0.92007 0.41991 1.00000
  Tb6 Tb 0.57971 0.58009 0.07993 1.00000
  Tb7 Tb 0.07971 0.07993 0.58009 1.00000
  Tb8 Tb 0.42029 0.41991 0.92007 1.00000
  Tb9 Tb 0.15889 0.82988 0.99736 1.00000
  Tb10 Tb 0.34111 0.00264 0.17012 1.00000
  Tb11 Tb 0.84111 0.17012 0.00264 1.00000
  Tb12 Tb 0.65889 0.99736 0.82988 1.00000
  Ho1 Ho 0.25000 0.24987 0.75013 1.00000
  Ho2 Ho 0.75000 0.75013 0.24987 1.00000
  Sc1 Sc 0.00290 0.66651 0.83336 1.00000
  Sc2 Sc 0.49710 0.16664 0.33349 1.00000
  Sc3 Sc 0.99710 0.33349 0.16664 1.00000
  Sc4 Sc 0.50290 0.83336 0.66651 1.00000
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