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Th3CoNi3

Alexandria ALEX

Alex-ID: agm047465824 · 空间群: Imm2 (#44)

基础信息

化学式
Th3CoNi3
Alex-ID
agm047465824
元素数
3
位点数
7
空间群
Imm2 (#44)
晶系
orthorhombic
体积
140.96
ų
晶胞参数 a
9.5577
Å
晶胞参数 b
9.5577
Å
晶胞参数 c
9.5577
Å
α 角
157.24
°
β 角
155.31
°
γ 角
33.83
°

组成

元素组成(原子分数)
组成信息
化学式
Th3CoNi3
Th
3.00 · 42.9%
Co
1.00 · 14.3%
Ni
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.0322
eV/atom
形成能
-0.3912
eV/atom
校正后总能量
-49.4808
eV
原始总能量
-49.4808
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
5.4987
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_76_spg44

分解产物

Th3Co2Ni Th3Ni5

计算时间

2025-04-18 01:24:27

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: agm047465824).

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 agm047465824
data_agm047465824
_cell_length_a     9.55773
_cell_length_b     9.55773
_cell_length_c     9.55773
_cell_angle_alpha  157.23837
_cell_angle_beta   155.31129
_cell_angle_gamma  33.82796
_cell_volume       140.95844
_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 0.67518 0.17518 0.50000 1.00000
  Th2 Th 0.32114 0.82114 0.50000 1.00000
  Th3 Th 0.00212 0.00212 0.00000 1.00000
  Co1 Co 0.56634 0.56634 0.00000 1.00000
  Ni1 Ni 0.84685 0.34685 0.50000 1.00000
  Ni2 Ni 0.15390 0.65390 0.50000 1.00000
  Ni3 Ni 0.43683 0.43683 0.00000 1.00000
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