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Th2In3Co

Alexandria ALEX

Alex-ID: agm002265075 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式
Th2In3Co
Alex-ID
agm002265075
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
284.64
ų
晶胞参数 a
6.0235
Å
晶胞参数 b
6.0235
Å
晶胞参数 c
9.0591
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
Th2In3Co
Co
2.00 · 16.7%
Th
4.00 · 33.3%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2187
eV/atom
形成能
-0.1311
eV/atom
校正后总能量
-62.1283
eV
原始总能量
-62.1283
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
11.7895
总磁矩
1.0916
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

Th3In5 Th2InCo2 ThIn3

计算时间

2019-01-04 17:45:54

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: agm002265075).

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 agm002265075
data_agm002265075
_cell_length_a     6.02347
_cell_length_b     6.02347
_cell_length_c     9.05905
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00092
_cell_volume       284.64456
_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
  Co1 Co 0.00000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.66665 0.33335 0.93608 1.00000
  Th2 Th 0.33335 0.66665 0.43608 1.00000
  Th3 Th 0.66665 0.33335 0.56392 1.00000
  Th4 Th 0.33335 0.66665 0.06392 1.00000
  In1 In 0.16371 0.83629 0.75000 1.00000
  In2 In 0.83630 0.67260 0.25000 1.00000
  In3 In 0.32740 0.16370 0.25000 1.00000
  In4 In 0.67260 0.83630 0.75000 1.00000
  In5 In 0.16370 0.32740 0.75000 1.00000
  In6 In 0.83629 0.16371 0.25000 1.00000
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