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Ce5(MnCo)2

Alexandria ALEX

Alex-ID: agm009706594 · 空间群: Cmce (#64)

基础信息

化学式
Ce5(MnCo)2
Alex-ID
agm009706594
元素数
3
位点数
18
空间群
Cmce (#64)
晶系
orthorhombic
体积
358.37
ų
晶胞参数 a
8.0532
Å
晶胞参数 b
8.0532
Å
晶胞参数 c
7.8114
Å
α 角
90.00
°
β 角
90.00
°
γ 角
134.98
°

组成

元素组成(原子分数)
组成信息
化学式
Ce5(MnCo)2
Ce
10.00 · 55.6%
Mn
4.00 · 22.2%
Co
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1041
eV/atom
形成能
-0.0114
eV/atom
校正后总能量
-124.7179
eV
原始总能量
-124.7179
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0228
eV
费米能级态密度
25.3958
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

Ce Mn CeCo

计算时间

2024-03-29 08:48:32

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: agm009706594).

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 agm009706594
data_agm009706594
_cell_length_a     8.05319
_cell_length_b     8.05319
_cell_length_c     7.81142
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.97548
_cell_volume       358.37388
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.29412 0.00925 0.67573 1.00000
  Ce4 Ce 0.99075 0.70588 0.32427 1.00000
  Ce5 Ce 0.49075 0.20588 0.17573 1.00000
  Ce6 Ce 0.79412 0.50925 0.82427 1.00000
  Ce7 Ce 0.70588 0.99075 0.32427 1.00000
  Ce8 Ce 0.00925 0.29412 0.67573 1.00000
  Ce9 Ce 0.50925 0.79412 0.82427 1.00000
  Ce10 Ce 0.20588 0.49075 0.17573 1.00000
  Mn1 Mn 0.75693 0.24307 0.50000 1.00000
  Mn2 Mn 0.25693 0.74307 0.00000 1.00000
  Mn3 Mn 0.24307 0.75693 0.50000 1.00000
  Mn4 Mn 0.74307 0.25693 0.00000 1.00000
  Co1 Co 0.34187 0.34187 0.88179 1.00000
  Co2 Co 0.65813 0.65813 0.11821 1.00000
  Co3 Co 0.15813 0.15813 0.38179 1.00000
  Co4 Co 0.84187 0.84187 0.61821 1.00000
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