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Dy2Fe15Co2CN

Alexandria ALEX

Alex-ID: agm005252872 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式
Dy2Fe15Co2CN
Alex-ID
agm005252872
元素数
5
位点数
21
空间群
P-1 (#2)
晶系
triclinic
体积
263.11
ų
晶胞参数 a
6.4212
Å
晶胞参数 b
6.4453
Å
晶胞参数 c
6.4884
Å
α 角
83.41
°
β 角
83.11
°
γ 角
82.76
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2Fe15Co2CN
Dy
2.00 · 9.5%
Fe
15.00 · 71.4%
Co
2.00 · 9.5%
C
1.00 · 4.8%
N
1.00 · 4.8%

能量与稳定性

凸包上方能量
0.1094
eV/atom
形成能
-0.1276
eV/atom
校正后总能量
-170.2518
eV
原始总能量
-170.2518
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0056
eV
费米能级态密度
18.9041
总磁矩
35.0014
μB

其他信息

原型 ID

ABC2D2E15_0_spg2

分解产物

Dy2Fe14C Fe4Co Dy(FeC)2 DyN Fe

计算时间

2023-05-08 15:23:18.093621

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: agm005252872).

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 agm005252872
data_agm005252872
_cell_length_a     6.42125
_cell_length_b     6.44532
_cell_length_c     6.48838
_cell_angle_alpha  83.40787
_cell_angle_beta   83.10933
_cell_angle_gamma  82.75885
_cell_volume       263.11054
_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
  Dy1 Dy 0.66102 0.65131 0.65875 1.00000
  Dy2 Dy 0.33898 0.34869 0.34125 1.00000
  Fe1 Fe 0.34510 0.85212 0.34021 1.00000
  Fe2 Fe 0.85104 0.34373 0.34068 1.00000
  Fe3 Fe 0.34716 0.34495 0.85639 1.00000
  Fe4 Fe 0.65490 0.14788 0.65979 1.00000
  Fe5 Fe 0.14896 0.65627 0.65932 1.00000
  Fe6 Fe 0.65284 0.65505 0.14361 1.00000
  Fe7 Fe 0.00000 0.50000 0.00000 1.00000
  Fe8 Fe 0.50000 0.00000 0.00000 1.00000
  Fe9 Fe 0.00000 0.00000 0.50000 1.00000
  Fe10 Fe 0.71310 0.00164 0.28486 1.00000
  Fe11 Fe 0.00250 0.28149 0.71847 1.00000
  Fe12 Fe 0.28727 0.71427 0.99744 1.00000
  Fe13 Fe 0.99750 0.71851 0.28153 1.00000
  Fe14 Fe 0.71273 0.28573 0.00256 1.00000
  Fe15 Fe 0.28690 0.99836 0.71514 1.00000
  Co1 Co 0.90482 0.90592 0.90769 1.00000
  Co2 Co 0.09518 0.09408 0.09231 1.00000
  C1 C 0.50000 0.00000 0.50000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
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