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TbHfSc

Alexandria ALEX

Alex-ID: agm005654550 · 空间群: Pmmn (#59)

基础信息

化学式
TbHfSc
Alex-ID
agm005654550
元素数
3
位点数
6
空间群
Pmmn (#59)
晶系
orthorhombic
体积
155.69
ų
晶胞参数 a
3.2812
Å
晶胞参数 b
5.1391
Å
晶胞参数 c
9.8019
Å
α 角
90.00
°
β 角
109.62
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TbHfSc
Tb
2.00 · 33.3%
Hf
2.00 · 33.3%
Sc
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0411
eV/atom
形成能
0.0356
eV/atom
校正后总能量
-41.6208
eV
原始总能量
-41.6208
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
9.0819
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_295_spg59

分解产物

Hf2Sc Tb Sc

计算时间

2023-06-18 10:04:35.734626

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: agm005654550).

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 agm005654550
data_agm005654550
_cell_length_a     3.28123
_cell_length_b     5.13909
_cell_length_c     9.80188
_cell_angle_alpha  89.99997
_cell_angle_beta   109.61877
_cell_angle_gamma  89.99991
_cell_volume       155.68899
_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 0.63700 0.75000 0.38619 1.00000
  Tb2 Tb 0.36300 0.25000 0.61381 1.00000
  Hf1 Hf 0.80198 0.75000 0.05173 1.00000
  Hf2 Hf 0.19802 0.25000 0.94827 1.00000
  Sc1 Sc 0.01341 0.75000 0.76376 1.00000
  Sc2 Sc 0.98659 0.25000 0.23624 1.00000
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