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Ce(MnCo2)4

Alexandria ALEX

Alex-ID: agm005283204 · 空间群: I4/mmm (#139)

基础信息

化学式
Ce(MnCo2)4
Alex-ID
agm005283204
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
160.07
ų
晶胞参数 a
6.3492
Å
晶胞参数 b
6.3492
Å
晶胞参数 c
6.3492
Å
α 角
97.40
°
β 角
97.40
°
γ 角
137.93
°

组成

元素组成(原子分数)
组成信息
化学式
Ce(MnCo2)4
Ce
1.00 · 7.7%
Mn
4.00 · 30.8%
Co
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0897
eV/atom
形成能
0.0312
eV/atom
校正后总能量
-99.1967
eV
原始总能量
-99.1967
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
18.3871
总磁矩
15.1871
μB

其他信息

原型 ID

AB4C8_2_spg139

分解产物

Mn3Co2 CeCo2 Co

计算时间

2023-05-06 13:38:33.574076

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: agm005283204).

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 agm005283204
data_agm005283204
_cell_length_a     6.34923
_cell_length_b     6.34923
_cell_length_c     6.34923
_cell_angle_alpha  97.40253
_cell_angle_beta   97.40253
_cell_angle_gamma  137.92954
_cell_volume       160.07216
_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 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.00000 0.50000 0.00000 1.00000
  Mn2 Mn 0.50000 0.00000 0.00000 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  Mn4 Mn 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.00000 0.35917 0.35917 1.00000
  Co2 Co 0.00000 0.64083 0.64083 1.00000
  Co3 Co 0.35917 0.00000 0.35917 1.00000
  Co4 Co 0.64083 0.00000 0.64083 1.00000
  Co5 Co 0.50000 0.27163 0.77163 1.00000
  Co6 Co 0.50000 0.72837 0.22837 1.00000
  Co7 Co 0.27163 0.50000 0.77163 1.00000
  Co8 Co 0.72837 0.50000 0.22837 1.00000
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