SrCeNb2(Fe8Cu3)2

Alexandria ALEX

Alex-ID: agm010793518 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

SrCeNb2(Fe8Cu3)2

Alex-ID

agm010793518

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

352.81

Å³

晶胞参数 a

6.5256

晶胞参数 b

6.5256

晶胞参数 c

12.1325

α 角

88.76

β 角

88.76

γ 角

43.09

组成

元素组成（原子分数）

组成信息

化学式

SrCeNb2(Fe8Cu3)2

1.00 · 3.8%

2.00 · 7.7%

16.00 · 61.5%

6.00 · 23.1%

能量与稳定性

凸包上方能量

0.2161

eV/atom

形成能

0.1617

eV/atom

校正后总能量

-183.9222

原始总能量

-183.9222

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

30.3095

总磁矩

19.4692

μB

其他信息

原型 ID

ABC2D6E16_0_spg8

分解产物

SrCu CeCu6 CeFe Fe NbFe2

计算时间

2024-05-29 05:29:00.029220

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: agm010793518).

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 agm010793518
data_agm010793518
_cell_length_a     6.52555
_cell_length_b     6.52555
_cell_length_c     12.13252
_cell_angle_alpha  88.75992
_cell_angle_beta   88.75992
_cell_angle_gamma  43.08510
_cell_volume       352.81099
_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
  Sr1 Sr 0.49858 0.49858 0.49831 1.00000
  Ce1 Ce 0.99875 0.99875 0.99886 1.00000
  Nb1 Nb 0.67880 0.67880 0.69275 1.00000
  Nb2 Nb 0.19062 0.19062 0.17741 1.00000
  Fe1 Fe 0.58710 0.58710 0.90810 1.00000
  Fe2 Fe 0.11478 0.11478 0.38541 1.00000
  Fe3 Fe 0.88366 0.88366 0.61417 1.00000
  Fe4 Fe 0.40953 0.40953 0.08885 1.00000
  Fe5 Fe 0.11479 0.11479 0.61619 1.00000
  Fe6 Fe 0.61736 0.61736 0.11559 1.00000
  Fe7 Fe 0.38566 0.38566 0.88852 1.00000
  Fe8 Fe 0.88354 0.88354 0.37970 1.00000
  Fe9 Fe 0.75385 0.23868 0.74968 1.00000
  Fe10 Fe 0.24644 0.75276 0.24447 1.00000
  Fe11 Fe 0.23868 0.75385 0.74968 1.00000
  Fe12 Fe 0.75276 0.24644 0.24447 1.00000
  Fe13 Fe 0.49885 0.99783 0.49971 1.00000
  Fe14 Fe 0.99187 0.49996 0.99614 1.00000
  Fe15 Fe 0.99783 0.49885 0.49971 1.00000
  Fe16 Fe 0.49996 0.99187 0.99614 1.00000
  Cu1 Cu 0.32156 0.32156 0.67926 1.00000
  Cu2 Cu 0.82504 0.82504 0.17166 1.00000
  Cu3 Cu 0.17392 0.17392 0.82575 1.00000
  Cu4 Cu 0.67798 0.67798 0.32094 1.00000
  Cu5 Cu 0.82806 0.82806 0.83144 1.00000
  Cu6 Cu 0.33004 0.33004 0.32708 1.00000

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