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Th3Ga7Co2

Alexandria ALEX

Alex-ID: agm024313471 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Th3Ga7Co2
Alex-ID
agm024313471
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
225.90
ų
晶胞参数 a
9.1683
Å
晶胞参数 b
9.1683
Å
晶胞参数 c
9.1683
Å
α 角
34.96
°
β 角
34.96
°
γ 角
34.96
°

组成

元素组成（原子分数）
组成信息
化学式
Th3Ga7Co2
Th
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
0.1212
eV/atom
形成能
-0.4324
eV/atom
校正后总能量
-62.9089
eV
原始总能量
-62.9089
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
8.1566
总磁矩
0.0009
μB

其他信息

原型 ID

A2B3C7_69_spg12

分解产物

Th5Ga11Co6 ThGa4Co ThGa2

计算时间

2025-05-15 21:17:14

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: agm024313471).

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 agm024313471
data_agm024313471
_cell_length_a     9.16832
_cell_length_b     9.16832
_cell_length_c     9.16832
_cell_angle_alpha  34.95818
_cell_angle_beta   34.95818
_cell_angle_gamma  34.95818
_cell_volume       225.89567
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Th2 Th 0.14547 0.14547 0.14547 1.00000
  Th3 Th 0.85453 0.85453 0.85453 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.06317 0.57957 0.57957 1.00000
  Ga3 Ga 0.57957 0.57957 0.06317 1.00000
  Ga4 Ga 0.57957 0.06317 0.57957 1.00000
  Ga5 Ga 0.93683 0.42043 0.42043 1.00000
  Ga6 Ga 0.42043 0.93683 0.42043 1.00000
  Ga7 Ga 0.42043 0.42043 0.93683 1.00000
  Co1 Co 0.33782 0.33782 0.33782 1.00000
  Co2 Co 0.66218 0.66218 0.66218 1.00000
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