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Tb5Th4Sc

Alexandria ALEX

Alex-ID: agm006110174 · 空间群: C2/m (#12)

基础信息

化学式
Tb5Th4Sc
Alex-ID
agm006110174
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
327.17
ų
晶胞参数 a
3.5050
Å
晶胞参数 b
10.4068
Å
晶胞参数 c
9.1732
Å
α 角
85.31
°
β 角
101.13
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5Th4Sc
Tb
5.00 · 50.0%
Th
4.00 · 40.0%
Sc
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2082
eV/atom
形成能
0.1995
eV/atom
校正后总能量
-57.1874
eV
原始总能量
-57.1874
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0065
eV
费米能级态密度
12.9769
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C5_162_spg12

分解产物

Tb2Th3 Tb2Th Sc

计算时间

2023-10-18 02:43:56

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: agm006110174).

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 agm006110174
data_agm006110174
_cell_length_a     3.50497
_cell_length_b     10.40679
_cell_length_c     9.17320
_cell_angle_alpha  85.31275
_cell_angle_beta   101.13151
_cell_angle_gamma  90.06091
_cell_volume       327.16752
_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 0.18872 0.39950 0.37671 1.00000
  Tb2 Tb 0.14612 0.77125 0.29818 1.00000
  Tb3 Tb 0.85388 0.22875 0.70182 1.00000
  Tb4 Tb 0.50000 0.50000 0.00000 1.00000
  Tb5 Tb 0.81128 0.60050 0.62329 1.00000
  Th1 Th 0.67905 0.08310 0.35965 1.00000
  Th2 Th 0.03333 0.24154 0.06874 1.00000
  Th3 Th 0.32095 0.91690 0.64035 1.00000
  Th4 Th 0.96667 0.75846 0.93126 1.00000
  Sc1 Sc 0.50000 0.00000 0.00000 1.00000
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