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Tb3ScGa2

Alexandria ALEX

Alex-ID: agm003430833 · 空间群: Ibam (#72)

基础信息

化学式
Tb3ScGa2
Alex-ID
agm003430833
元素数
3
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
306.42
ų
晶胞参数 a
6.2737
Å
晶胞参数 b
6.2487
Å
晶胞参数 c
8.9828
Å
α 角
110.35
°
β 角
110.44
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3ScGa2
Tb
6.00 · 50.0%
Sc
2.00 · 16.7%
Ga
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0730
eV/atom
形成能
-0.3865
eV/atom
校正后总能量
-57.2119
eV
原始总能量
-57.2119
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0012
eV
费米能级态密度
13.1177
总磁矩
2.8526
μB

其他信息

原型 ID

AB2C3_1407_spg72

分解产物

Tb2Sc3Ga4 Tb3Ga2 Tb

计算时间

2022-02-14 09:54:42.717740

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: agm003430833).

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 agm003430833
data_agm003430833
_cell_length_a     6.27374
_cell_length_b     6.24867
_cell_length_c     8.98279
_cell_angle_alpha  110.34839
_cell_angle_beta   110.43893
_cell_angle_gamma  90.00000
_cell_volume       306.41689
_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 0.42237 0.67942 0.35887 1.00000
  Tb2 Tb 0.57763 0.32058 0.64113 1.00000
  Tb3 Tb 0.06350 0.82058 0.64113 1.00000
  Tb4 Tb 0.93650 0.17942 0.35887 1.00000
  Tb5 Tb 0.49997 0.75000 0.00000 1.00000
  Tb6 Tb 0.50003 0.25000 0.00000 1.00000
  Sc1 Sc 1.00000 0.25000 0.00000 1.00000
  Sc2 Sc 0.00000 0.75000 0.00000 1.00000
  Ga1 Ga 0.36851 0.12963 0.25939 1.00000
  Ga2 Ga 0.63149 0.87037 0.74061 1.00000
  Ga3 Ga 0.10912 0.37037 0.74061 1.00000
  Ga4 Ga 0.89088 0.62963 0.25939 1.00000
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