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Th3In3CoRu2

Alexandria ALEX

Alex-ID: agm033287573 · 空间群: P-62m (#189)

基础信息

化学式
Th3In3CoRu2
Alex-ID
agm033287573
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
199.24
ų
晶胞参数 a
7.5729
Å
晶胞参数 b
7.5729
Å
晶胞参数 c
4.0117
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Th3In3CoRu2
Th
3.00 · 33.3%
In
3.00 · 33.3%
Co
1.00 · 11.1%
Ru
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0133
eV/atom
形成能
-0.4266
eV/atom
校正后总能量
-60.0908
eV
原始总能量
-60.0908
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
8.7102
总磁矩
0.0003
μB

其他信息

原型 ID

AB2C3D3_0_spg189

分解产物

ThInCo ThInRu

计算时间

2024-12-08 06:51:48

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: agm033287573).

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 agm033287573
data_agm033287573
_cell_length_a     7.57293
_cell_length_b     7.57293
_cell_length_c     4.01167
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       199.24317
_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 0.41575 0.41575 0.00000 1.00000
  Th2 Th 0.58425 0.00000 0.00000 1.00000
  Th3 Th 0.00000 0.58425 0.00000 1.00000
  In1 In 0.00000 0.23969 0.50000 1.00000
  In2 In 0.23969 0.00000 0.50000 1.00000
  In3 In 0.76031 0.76031 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.66667 0.33333 0.50000 1.00000
  Ru2 Ru 0.33333 0.66667 0.50000 1.00000
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