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Tb3Ga7Co2

Alexandria ALEX

Alex-ID: agm024277261 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Tb3Ga7Co2
Alex-ID
agm024277261
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
215.10
ų
晶胞参数 a
8.9567
Å
晶胞参数 b
8.9567
Å
晶胞参数 c
8.9567
Å
α 角
35.37
°
β 角
35.37
°
γ 角
35.37
°

组成

元素组成（原子分数）
组成信息
化学式
Tb3Ga7Co2
Tb
3.00 · 25.0%
Ga
7.00 · 58.3%
Co
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0977
eV/atom
形成能
-0.4646
eV/atom
校正后总能量
-54.9255
eV
原始总能量
-54.9255
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
11.5667
总磁矩
1.3422
μB

其他信息

原型 ID

A2B3C7_3_spg166

分解产物

Tb2Ga5Co3 Tb2(Ga3Co)3 TbGa2

计算时间

2025-05-15 21:18:07

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: agm024277261).

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 agm024277261
data_agm024277261
_cell_length_a     8.95669
_cell_length_b     8.95669
_cell_length_c     8.95669
_cell_angle_alpha  35.36965
_cell_angle_beta   35.36965
_cell_angle_gamma  35.36965
_cell_volume       215.10142
_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 0.00000 0.00000 0.00000 1.00000
  Tb2 Tb 0.14400 0.14400 0.14400 1.00000
  Tb3 Tb 0.85600 0.85600 0.85600 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.06698 0.58060 0.58060 1.00000
  Ga3 Ga 0.58060 0.58060 0.06698 1.00000
  Ga4 Ga 0.58060 0.06698 0.58060 1.00000
  Ga5 Ga 0.93302 0.41940 0.41940 1.00000
  Ga6 Ga 0.41940 0.93302 0.41940 1.00000
  Ga7 Ga 0.41940 0.41940 0.93302 1.00000
  Co1 Co 0.33691 0.33691 0.33691 1.00000
  Co2 Co 0.66309 0.66309 0.66309 1.00000
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