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Tb12Ga6Co

Alexandria ALEX

Alex-ID: agm003691237 · 空间群: R-3 (#148)

基础信息

化学式
Tb12Ga6Co
Alex-ID
agm003691237
元素数
3
位点数
19
空间群
R-3 (#148)
晶系
trigonal
体积
558.17
ų
晶胞参数 a
8.3558
Å
晶胞参数 b
8.3558
Å
晶胞参数 c
8.3558
Å
α 角
99.19
°
β 角
99.19
°
γ 角
99.19
°

组成

元素组成(原子分数)
组成信息
化学式
Tb12Ga6Co
Tb
12.00 · 63.2%
Ga
6.00 · 31.6%
Co
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.2583
eV/atom
形成能
-0.1971
eV/atom
校正后总能量
-84.6326
eV
原始总能量
-84.6326
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
23.6809
总磁矩
0.0010
μB

其他信息

原型 ID

AB6C12_37_spg148

分解产物

Tb3Ga2 Tb8Ga3Co Tb2GaCo2

计算时间

2022-04-28 08:24:50.634804

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: agm003691237).

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 agm003691237
data_agm003691237
_cell_length_a     8.35579
_cell_length_b     8.35579
_cell_length_c     8.35579
_cell_angle_alpha  99.18626
_cell_angle_beta   99.18626
_cell_angle_gamma  99.18626
_cell_volume       558.17257
_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 0.81703 0.56850 0.42995 1.00000
  Tb2 Tb 0.42995 0.81703 0.56850 1.00000
  Tb3 Tb 0.56850 0.42995 0.81703 1.00000
  Tb4 Tb 0.18297 0.43150 0.57005 1.00000
  Tb5 Tb 0.57005 0.18297 0.43150 1.00000
  Tb6 Tb 0.43150 0.57005 0.18297 1.00000
  Tb7 Tb 0.06612 0.96883 0.31221 1.00000
  Tb8 Tb 0.03117 0.68779 0.93388 1.00000
  Tb9 Tb 0.68779 0.93388 0.03117 1.00000
  Tb10 Tb 0.93388 0.03117 0.68779 1.00000
  Tb11 Tb 0.96883 0.31221 0.06612 1.00000
  Tb12 Tb 0.31221 0.06612 0.96883 1.00000
  Ga1 Ga 0.69914 0.86631 0.37370 1.00000
  Ga2 Ga 0.62630 0.30086 0.13369 1.00000
  Ga3 Ga 0.13369 0.62630 0.30086 1.00000
  Ga4 Ga 0.30086 0.13369 0.62630 1.00000
  Ga5 Ga 0.37370 0.69914 0.86631 1.00000
  Ga6 Ga 0.86631 0.37370 0.69914 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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