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Tb14HfSc

Alexandria ALEX

Alex-ID: agm005799786 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Tb14HfSc
Alex-ID
agm005799786
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
489.74
ų
晶胞参数 a
7.0293
Å
晶胞参数 b
7.0293
Å
晶胞参数 c
9.9113
Å
α 角
90.00
°
β 角
90.00
°
γ 角
89.99
°

组成

元素组成（原子分数）
组成信息
化学式
Tb14HfSc
Tb
14.00 · 87.5%
Hf
1.00 · 6.3%
Sc
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0546
eV/atom
形成能
0.0536
eV/atom
校正后总能量
-80.2796
eV
原始总能量
-80.2796
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
20.6075
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Hf2Sc Tb Sc

计算时间

2023-07-19 03:32:57.170215

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: agm005799786).

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 agm005799786
data_agm005799786
_cell_length_a     7.02935
_cell_length_b     7.02935
_cell_length_c     9.91133
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99073
_cell_volume       489.73587
_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 0.37497 0.62503 0.50000 1.00000
  Tb2 Tb 0.87506 0.12494 0.50000 1.00000
  Tb3 Tb 0.87485 0.62485 0.00000 1.00000
  Tb4 Tb 0.87508 0.62503 0.50000 1.00000
  Tb5 Tb 0.37515 0.12515 0.00000 1.00000
  Tb6 Tb 0.37497 0.12492 0.50000 1.00000
  Tb7 Tb 0.62858 0.87858 0.75802 1.00000
  Tb8 Tb 0.62858 0.87858 0.24198 1.00000
  Tb9 Tb 0.12142 0.37142 0.75802 1.00000
  Tb10 Tb 0.12142 0.37142 0.24198 1.00000
  Tb11 Tb 0.12132 0.87868 0.75816 1.00000
  Tb12 Tb 0.12132 0.87868 0.24184 1.00000
  Tb13 Tb 0.62868 0.37132 0.75792 1.00000
  Tb14 Tb 0.62868 0.37132 0.24208 1.00000
  Hf1 Hf 0.87495 0.12505 0.00000 1.00000
  Sc1 Sc 0.37495 0.62505 0.00000 1.00000
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