导航

HEAS Data Platform · 材料科学计算数据库

ThIn2Co3

Alexandria ALEX

Alex-ID: agm017494801 · 空间群: P6/mmm (#191)

基础信息

化学式
ThIn2Co3
Alex-ID
agm017494801
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
215.91
ų
晶胞参数 a
5.3276
Å
晶胞参数 b
5.3276
Å
晶胞参数 c
8.7844
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
ThIn2Co3
Th
2.00 · 16.7%
In
4.00 · 33.3%
Co
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0347
eV/atom
形成能
-0.1639
eV/atom
校正后总能量
-70.6326
eV
原始总能量
-70.6326
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
11.2251
总磁矩
-0.0019
μB

其他信息

原型 ID

AB2C3_5079_spg15

分解产物

ThInCo ThIn3 Co

计算时间

2025-04-13 14:40:52

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: agm017494801).

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 agm017494801
data_agm017494801
_cell_length_a     5.32762
_cell_length_b     5.32762
_cell_length_c     8.78435
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00836
_cell_volume       215.90843
_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 0.49940 0.49940 0.75000 1.00000
  Th2 Th 0.50060 0.50060 0.25000 1.00000
  In1 In 0.83335 0.16665 0.00000 1.00000
  In2 In 0.83335 0.16665 0.50000 1.00000
  In3 In 0.16665 0.83335 0.50000 1.00000
  In4 In 0.16665 0.83335 0.00000 1.00000
  Co1 Co 0.00032 0.50020 0.25000 1.00000
  Co2 Co 0.50020 0.00032 0.25000 1.00000
  Co3 Co 0.99968 0.49980 0.75000 1.00000
  Co4 Co 0.00063 0.00063 0.25000 1.00000
  Co5 Co 0.99937 0.99937 0.75000 1.00000
  Co6 Co 0.49980 0.99968 0.75000 1.00000
获取直接链接