CePr(Fe3Ni)6

Alexandria ALEX

Alex-ID: agm010825985 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

CePr(Fe3Ni)6

Alex-ID

agm010825985

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

333.97

Å³

晶胞参数 a

6.4142

晶胞参数 b

6.4142

晶胞参数 c

11.9594

α 角

89.95

β 角

89.95

γ 角

42.75

组成

元素组成（原子分数）

组成信息

化学式

CePr(Fe3Ni)6

1.00 · 3.8%

18.00 · 69.2%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.1318

eV/atom

形成能

0.0274

eV/atom

校正后总能量

-197.0363

原始总能量

-197.0363

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

34.8771

总磁矩

36.2721

μB

其他信息

原型 ID

ABC6D18_9_spg8

分解产物

Pr2Ni7 Ce2Ni7 Pr3Ni4 Fe

计算时间

2024-06-24 11:56:12.490931

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: agm010825985).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010825985
data_agm010825985
_cell_length_a     6.41420
_cell_length_b     6.41420
_cell_length_c     11.95944
_cell_angle_alpha  89.94755
_cell_angle_beta   89.94755
_cell_angle_gamma  42.74609
_cell_volume       333.96899
_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 0.50105 0.50105 0.49888 1.00000
  Pr1 Pr 0.99824 0.99824 0.00049 1.00000
  Fe1 Fe 0.68051 0.68051 0.67973 1.00000
  Fe2 Fe 0.18023 0.18023 0.18021 1.00000
  Fe3 Fe 0.61644 0.61644 0.88391 1.00000
  Fe4 Fe 0.11710 0.11710 0.38271 1.00000
  Fe5 Fe 0.88476 0.88476 0.61426 1.00000
  Fe6 Fe 0.38224 0.38224 0.12009 1.00000
  Fe7 Fe 0.11460 0.11460 0.61387 1.00000
  Fe8 Fe 0.61929 0.61929 0.12002 1.00000
  Fe9 Fe 0.37958 0.37958 0.88123 1.00000
  Fe10 Fe 0.88354 0.88354 0.38177 1.00000
  Fe11 Fe 0.74928 0.24979 0.74948 1.00000
  Fe12 Fe 0.25039 0.75173 0.24977 1.00000
  Fe13 Fe 0.24979 0.74928 0.74948 1.00000
  Fe14 Fe 0.75173 0.25039 0.24977 1.00000
  Fe15 Fe 0.50111 0.99954 0.49966 1.00000
  Fe16 Fe 0.99950 0.49889 0.00091 1.00000
  Fe17 Fe 0.99954 0.50111 0.49966 1.00000
  Fe18 Fe 0.49889 0.99950 0.00091 1.00000
  Ni1 Ni 0.32205 0.32205 0.67624 1.00000
  Ni2 Ni 0.82120 0.82120 0.17977 1.00000
  Ni3 Ni 0.17750 0.17750 0.82029 1.00000
  Ni4 Ni 0.67829 0.67829 0.32293 1.00000
  Ni5 Ni 0.82130 0.82130 0.82056 1.00000
  Ni6 Ni 0.32186 0.32186 0.32343 1.00000

获取直接链接