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ThCoNi2

Alexandria ALEX

Alex-ID: agm005778744 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
ThCoNi2
Alex-ID
agm005778744
元素数
3
位点数
12
空间群
R-3m (#166)
晶系
trigonal
体积
181.23
ų
晶胞参数 a
4.9825
Å
晶胞参数 b
4.9825
Å
晶胞参数 c
8.9070
Å
α 角
73.76
°
β 角
73.76
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
ThCoNi2
Th
3.00 · 25.0%
Co
3.00 · 25.0%
Ni
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0340
eV/atom
形成能
-0.3202
eV/atom
校正后总能量
-82.1843
eV
原始总能量
-82.1843
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
11.1458
总磁矩
2.4433
μB

其他信息

原型 ID

ABC2_281_spg166

分解产物

Th2Ni7 Th2Co17 ThCo

计算时间

2023-07-11 22:42:37.972594

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: agm005778744).

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 agm005778744
data_agm005778744
_cell_length_a     4.98247
_cell_length_b     4.98246
_cell_length_c     8.90703
_cell_angle_alpha  73.75812
_cell_angle_beta   73.75812
_cell_angle_gamma  60.00002
_cell_volume       181.23101
_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 0.86244 0.86244 0.41269 1.00000
  Th2 Th 0.13756 0.13756 0.58731 1.00000
  Th3 Th 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.66723 0.66723 0.99831 1.00000
  Co2 Co 0.33277 0.33277 0.00169 1.00000
  Co3 Co 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.41902 0.41902 0.24271 1.00000
  Ni2 Ni 0.91926 0.41902 0.24271 1.00000
  Ni3 Ni 0.41902 0.91926 0.24271 1.00000
  Ni4 Ni 0.58098 0.58098 0.75729 1.00000
  Ni5 Ni 0.58098 0.08074 0.75729 1.00000
  Ni6 Ni 0.08074 0.58098 0.75729 1.00000
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