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TbThSc

Alexandria ALEX

Alex-ID: agm005581097 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式
TbThSc
Alex-ID
agm005581097
元素数
3
位点数
12
空间群
Pbam (#55)
晶系
orthorhombic
体积
356.46
ų
晶胞参数 a
5.5371
Å
晶胞参数 b
9.5875
Å
晶胞参数 c
6.7147
Å
α 角
90.00
°
β 角
89.98
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TbThSc
Tb
4.00 · 33.3%
Th
4.00 · 33.3%
Sc
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1072
eV/atom
形成能
0.1004
eV/atom
校正后总能量
-72.3406
eV
原始总能量
-72.3406
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
21.1539
总磁矩
0.0001
μB

其他信息

原型 ID

ABC_439_spg194

分解产物

Tb2Th3 Tb2Th Sc

计算时间

2023-06-18 10:16:52.599747

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: agm005581097).

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 agm005581097
data_agm005581097
_cell_length_a     5.53707
_cell_length_b     9.58748
_cell_length_c     6.71467
_cell_angle_alpha  89.99881
_cell_angle_beta   89.97978
_cell_angle_gamma  90.00036
_cell_volume       356.45860
_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 0.99226 0.16666 0.49997 1.00000
  Tb2 Tb 0.49227 0.33334 0.49997 1.00000
  Tb3 Tb 0.50773 0.66666 0.50003 1.00000
  Tb4 Tb 0.00774 0.83334 0.50003 1.00000
  Th1 Th 0.99884 0.83338 0.00002 1.00000
  Th2 Th 0.49884 0.66662 0.00002 1.00000
  Th3 Th 0.50116 0.33338 0.99998 1.00000
  Th4 Th 0.00116 0.16662 0.99998 1.00000
  Sc1 Sc 0.00006 0.50000 0.24346 1.00000
  Sc2 Sc 0.50006 0.99999 0.24346 1.00000
  Sc3 Sc 0.49994 0.00001 0.75654 1.00000
  Sc4 Sc 0.99994 0.50000 0.75654 1.00000
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