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Tb6Er12Sc

Alexandria ALEX

Alex-ID: agm006114934 · 空间群: R-3m (#166)

基础信息

化学式
Tb6Er12Sc
Alex-ID
agm006114934
元素数
3
位点数
19
空间群
R-3m (#166)
晶系
trigonal
体积
608.10
ų
晶胞参数 a
8.5739
Å
晶胞参数 b
8.5739
Å
晶胞参数 c
8.5739
Å
α 角
98.34
°
β 角
98.34
°
γ 角
98.34
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6Er12Sc
Tb
6.00 · 31.6%
Er
12.00 · 63.2%
Sc
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2266
eV/atom
形成能
0.2223
eV/atom
校正后总能量
-84.6558
eV
原始总能量
-84.6558
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
32.8791
总磁矩
-0.0008
μB

其他信息

原型 ID

AB6C12_40_spg148

分解产物

TbEr2 Sc

计算时间

2023-08-26 13:47:13.974033

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: agm006114934).

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 agm006114934
data_agm006114934
_cell_length_a     8.57388
_cell_length_b     8.57388
_cell_length_c     8.57388
_cell_angle_alpha  98.33514
_cell_angle_beta   98.33514
_cell_angle_gamma  98.33513
_cell_volume       608.10128
_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 0.90552 0.33862 0.90552 1.00000
  Tb2 Tb 0.90552 0.90552 0.33862 1.00000
  Tb3 Tb 0.33862 0.90552 0.90552 1.00000
  Tb4 Tb 0.09448 0.09448 0.66138 1.00000
  Tb5 Tb 0.09448 0.66138 0.09448 1.00000
  Tb6 Tb 0.66138 0.09448 0.09448 1.00000
  Er1 Er 0.75737 0.24263 0.50000 1.00000
  Er2 Er 0.35423 0.08342 0.35423 1.00000
  Er3 Er 0.35423 0.35423 0.08342 1.00000
  Er4 Er 0.91658 0.64577 0.64577 1.00000
  Er5 Er 0.64577 0.64577 0.91658 1.00000
  Er6 Er 0.64577 0.91658 0.64577 1.00000
  Er7 Er 0.50000 0.75737 0.24263 1.00000
  Er8 Er 0.24263 0.50000 0.75737 1.00000
  Er9 Er 0.24263 0.75737 0.50000 1.00000
  Er10 Er 0.50000 0.24263 0.75737 1.00000
  Er11 Er 0.75737 0.50000 0.24263 1.00000
  Er12 Er 0.08342 0.35423 0.35423 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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