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Ce2In2Co3

Alexandria ALEX

Alex-ID: agm009983641 · 空间群: P-1 (#2)

基础信息

化学式
Ce2In2Co3
Alex-ID
agm009983641
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
144.12
ų
晶胞参数 a
3.8874
Å
晶胞参数 b
4.0595
Å
晶胞参数 c
9.4028
Å
α 角
95.56
°
β 角
100.51
°
γ 角
95.84
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2In2Co3
Ce
2.00 · 28.6%
In
2.00 · 28.6%
Co
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1599
eV/atom
形成能
-0.1835
eV/atom
校正后总能量
-40.0631
eV
原始总能量
-40.0631
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
5.5782
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_165_spg65

分解产物

CeInCo Co

计算时间

2024-03-24 21:16:45.265308

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: agm009983641).

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 agm009983641
data_agm009983641
_cell_length_a     3.88742
_cell_length_b     4.05949
_cell_length_c     9.40280
_cell_angle_alpha  95.55557
_cell_angle_beta   100.51314
_cell_angle_gamma  95.83866
_cell_volume       144.12376
_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
  Ce1 Ce 0.59858 0.18094 0.18688 1.00000
  Ce2 Ce 0.40142 0.81906 0.81312 1.00000
  In1 In 0.78435 0.27200 0.57893 1.00000
  In2 In 0.21565 0.72800 0.42107 1.00000
  Co1 Co 0.95480 0.44341 0.86167 1.00000
  Co2 Co 0.04520 0.55659 0.13833 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
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