Nd2Dy5Y

Alexandria ALEX

Alex-ID: agm017674155 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Nd2Dy5Y

Alex-ID

agm017674155

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

1,037.21

Å³

晶胞参数 a

7.1962

晶胞参数 b

11.5857

晶胞参数 c

12.4406

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Nd2Dy5Y

8.00 · 25.0%

20.00 · 62.5%

4.00 · 12.5%

能量与稳定性

凸包上方能量

0.0068

eV/atom

形成能

0.0027

eV/atom

校正后总能量

-156.0180

原始总能量

-156.0180

电子结构

间接带隙

0.0000

直接带隙

0.0057

费米能级态密度

41.5772

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C5_2174_spg14

分解产物

Nd2Dy7 NdDy8 Nd3(DyY2)2

计算时间

2025-01-17 09:43:13

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: agm017674155).

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 agm017674155
data_agm017674155
_cell_length_a     7.19618
_cell_length_b     11.58567
_cell_length_c     12.44064
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1037.20873
_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
  Nd1 Nd 0.00000 0.50069 0.75128 1.00000
  Nd2 Nd 0.00000 0.49931 0.24872 1.00000
  Nd3 Nd 0.00000 0.99931 0.25128 1.00000
  Nd4 Nd 0.00000 0.00069 0.74872 1.00000
  Nd5 Nd 0.74975 0.50000 0.50000 1.00000
  Nd6 Nd 0.25025 0.00000 0.00000 1.00000
  Nd7 Nd 0.25025 0.50000 0.50000 1.00000
  Nd8 Nd 0.74975 0.00000 0.00000 1.00000
  Dy1 Dy 0.74910 0.75060 0.66663 1.00000
  Dy2 Dy 0.74910 0.24940 0.33337 1.00000
  Dy3 Dy 0.25090 0.74940 0.16663 1.00000
  Dy4 Dy 0.25090 0.25060 0.83337 1.00000
  Dy5 Dy 0.25090 0.24940 0.33337 1.00000
  Dy6 Dy 0.25090 0.75060 0.66663 1.00000
  Dy7 Dy 0.74910 0.25060 0.83337 1.00000
  Dy8 Dy 0.74910 0.74940 0.16663 1.00000
  Dy9 Dy 0.50000 0.74872 0.91715 1.00000
  Dy10 Dy 0.50000 0.25128 0.08285 1.00000
  Dy11 Dy 0.50000 0.75128 0.41715 1.00000
  Dy12 Dy 0.50000 0.24872 0.58285 1.00000
  Dy13 Dy 0.00000 0.74886 0.91730 1.00000
  Dy14 Dy 0.00000 0.25114 0.08270 1.00000
  Dy15 Dy 0.00000 0.75114 0.41730 1.00000
  Dy16 Dy 0.00000 0.24886 0.58270 1.00000
  Dy17 Dy 0.74954 0.50000 0.00000 1.00000
  Dy18 Dy 0.25046 0.00000 0.50000 1.00000
  Dy19 Dy 0.25046 0.50000 0.00000 1.00000
  Dy20 Dy 0.74954 0.00000 0.50000 1.00000
  Y1 Y 0.50000 0.00052 0.74817 1.00000
  Y2 Y 0.50000 0.99948 0.25183 1.00000
  Y3 Y 0.50000 0.49948 0.24817 1.00000
  Y4 Y 0.50000 0.50052 0.75183 1.00000

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