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Y(MnCo)6

Alexandria ALEX

Alex-ID: agm005259063 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Y(MnCo)6
Alex-ID
agm005259063
元素数
3
位点数
13
空间群
Immm (#71)
晶系
orthorhombic
体积
160.20
ų
晶胞参数 a
6.2869
Å
晶胞参数 b
6.2869
Å
晶胞参数 c
6.2869
Å
α 角
135.93
°
β 角
98.62
°
γ 角
97.56
°

组成

元素组成（原子分数）
组成信息
化学式
Y(MnCo)6
Y
1.00 · 7.7%
Mn
6.00 · 46.2%
Co
6.00 · 46.2%

能量与稳定性

凸包上方能量
0.0613
eV/atom
形成能
0.0067
eV/atom
校正后总能量
-104.1364
eV
原始总能量
-104.1364
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0033
eV
费米能级态密度
16.5205
总磁矩
-0.8625
μB

其他信息

原型 ID

AB6C6_7_spg71

分解产物

Mn5Co Y2Co17 YCo3

计算时间

2023-05-06 14:39:45.100853

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: agm005259063).

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 agm005259063
data_agm005259063
_cell_length_a     6.28691
_cell_length_b     6.28691
_cell_length_c     6.28691
_cell_angle_alpha  135.93077
_cell_angle_beta   98.62244
_cell_angle_gamma  97.56076
_cell_volume       160.19939
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Mn1 Mn 0.37194 0.00000 0.37194 1.00000
  Mn2 Mn 0.62806 0.00000 0.62806 1.00000
  Mn3 Mn 0.35225 0.35225 0.00000 1.00000
  Mn4 Mn 0.64775 0.64775 0.00000 1.00000
  Mn5 Mn 0.78816 0.28816 0.50000 1.00000
  Mn6 Mn 0.21184 0.71184 0.50000 1.00000
  Co1 Co 0.00000 0.50000 0.00000 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.50000 0.00000 0.00000 1.00000
  Co4 Co 0.50000 0.50000 0.50000 1.00000
  Co5 Co 0.76837 0.50000 0.26837 1.00000
  Co6 Co 0.23163 0.50000 0.73163 1.00000
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