Dy3Y(Fe14B)2

Alexandria ALEX

Alex-ID: agm019954547 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Dy3Y(Fe14B)2

Alex-ID

agm019954547

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

901.69

Å³

晶胞参数 a

8.7058

晶胞参数 b

8.7058

晶胞参数 c

11.8972

α 角

90.00

β 角

90.00

γ 角

89.99

组成

元素组成（原子分数）

组成信息

化学式

Dy3Y(Fe14B)2

6.00 · 8.8%

2.00 · 2.9%

56.00 · 82.4%

4.00 · 5.9%

能量与稳定性

凸包上方能量

0.0006

eV/atom

形成能

-0.1103

eV/atom

校正后总能量

-548.6661

原始总能量

-548.6661

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

46.7151

总磁矩

123.8166

μB

其他信息

原型 ID

AB2C3D28_0_spg65

分解产物

DyYFe14B Dy2Fe14B

计算时间

2024-11-01 15:51:13.793545

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: agm019954547).

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 agm019954547
data_agm019954547
_cell_length_a     8.70576
_cell_length_b     8.70576
_cell_length_c     11.89720
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.98902
_cell_volume       901.69212
_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 0.26742 0.26742 0.50000 1.00000
  Dy2 Dy 0.73258 0.73258 0.50000 1.00000
  Dy3 Dy 0.64361 0.64361 0.00000 1.00000
  Dy4 Dy 0.35639 0.35639 0.00000 1.00000
  Dy5 Dy 0.85648 0.14352 0.50000 1.00000
  Dy6 Dy 0.14352 0.85648 0.50000 1.00000
  Y1 Y 0.23304 0.76696 0.00000 1.00000
  Y2 Y 0.76696 0.23304 0.00000 1.00000
  Fe1 Fe 0.18275 0.81725 0.75383 1.00000
  Fe2 Fe 0.81725 0.18275 0.75383 1.00000
  Fe3 Fe 0.31731 0.31731 0.25414 1.00000
  Fe4 Fe 0.68269 0.68269 0.25414 1.00000
  Fe5 Fe 0.81725 0.18275 0.24617 1.00000
  Fe6 Fe 0.18275 0.81725 0.24617 1.00000
  Fe7 Fe 0.68269 0.68269 0.74586 1.00000
  Fe8 Fe 0.31731 0.31731 0.74586 1.00000
  Fe9 Fe 0.40292 0.59708 0.79961 1.00000
  Fe10 Fe 0.59708 0.40292 0.79961 1.00000
  Fe11 Fe 0.09709 0.09709 0.29986 1.00000
  Fe12 Fe 0.90291 0.90291 0.29986 1.00000
  Fe13 Fe 0.59708 0.40292 0.20039 1.00000
  Fe14 Fe 0.40292 0.59708 0.20039 1.00000
  Fe15 Fe 0.90291 0.90291 0.70014 1.00000
  Fe16 Fe 0.09709 0.09709 0.70014 1.00000
  Fe17 Fe 0.14114 0.53706 0.82525 1.00000
  Fe18 Fe 0.85886 0.46294 0.82525 1.00000
  Fe19 Fe 0.35871 0.03723 0.32560 1.00000
  Fe20 Fe 0.64129 0.96277 0.32560 1.00000
  Fe21 Fe 0.85886 0.46294 0.17475 1.00000
  Fe22 Fe 0.14114 0.53706 0.17475 1.00000
  Fe23 Fe 0.64129 0.96277 0.67440 1.00000
  Fe24 Fe 0.35871 0.03723 0.67440 1.00000
  Fe25 Fe 0.53706 0.14114 0.82525 1.00000
  Fe26 Fe 0.46294 0.85886 0.82525 1.00000
  Fe27 Fe 0.03723 0.35871 0.32560 1.00000
  Fe28 Fe 0.96277 0.64129 0.32560 1.00000
  Fe29 Fe 0.46294 0.85886 0.17475 1.00000
  Fe30 Fe 0.53706 0.14114 0.17475 1.00000
  Fe31 Fe 0.96277 0.64129 0.67440 1.00000
  Fe32 Fe 0.03723 0.35871 0.67440 1.00000
  Fe33 Fe 0.50000 0.50000 0.61550 1.00000
  Fe34 Fe 0.00000 0.00000 0.11559 1.00000
  Fe35 Fe 0.50000 0.50000 0.38450 1.00000
  Fe36 Fe 0.00000 0.00000 0.88441 1.00000
  Fe37 Fe 0.93356 0.72470 0.87320 1.00000
  Fe38 Fe 0.06644 0.27530 0.87320 1.00000
  Fe39 Fe 0.56627 0.22469 0.37341 1.00000
  Fe40 Fe 0.43373 0.77531 0.37341 1.00000
  Fe41 Fe 0.06644 0.27530 0.12680 1.00000
  Fe42 Fe 0.93356 0.72470 0.12680 1.00000
  Fe43 Fe 0.43373 0.77531 0.62659 1.00000
  Fe44 Fe 0.56627 0.22469 0.62659 1.00000
  Fe45 Fe 0.72470 0.93356 0.87320 1.00000
  Fe46 Fe 0.27530 0.06644 0.87320 1.00000
  Fe47 Fe 0.22469 0.56627 0.37341 1.00000
  Fe48 Fe 0.77531 0.43373 0.37341 1.00000
  Fe49 Fe 0.27530 0.06644 0.12680 1.00000
  Fe50 Fe 0.72470 0.93356 0.12680 1.00000
  Fe51 Fe 0.77531 0.43373 0.62659 1.00000
  Fe52 Fe 0.22469 0.56627 0.62659 1.00000
  Fe53 Fe 0.00000 0.50000 0.00000 1.00000
  Fe54 Fe 0.50000 0.00000 0.50000 1.00000
  Fe55 Fe 0.50000 0.00000 0.00000 1.00000
  Fe56 Fe 0.00000 0.50000 0.50000 1.00000
  B1 B 0.87480 0.87480 0.00000 1.00000
  B2 B 0.12520 0.12520 0.00000 1.00000
  B3 B 0.62513 0.37487 0.50000 1.00000
  B4 B 0.37487 0.62513 0.50000 1.00000

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