Nd2(DyEr)5

Alexandria ALEX

Alex-ID: agm005655090 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Nd2(DyEr)5

Alex-ID

agm005655090

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

379.34

Å³

晶胞参数 a

5.0161

晶胞参数 b

7.9387

晶胞参数 c

10.6500

α 角

72.64

β 角

76.38

γ 角

71.58

组成

元素组成（原子分数）

组成信息

化学式

Nd2(DyEr)5

2.00 · 16.7%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0271

eV/atom

形成能

0.0226

eV/atom

校正后总能量

-55.1063

原始总能量

-55.1062

电子结构

间接带隙

0.0000

直接带隙

0.0067

费米能级态密度

17.1459

总磁矩

0.0000

μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Nd2Dy5Er2 Nd(DyEr)4 Nd(DyEr3)2

计算时间

2023-06-19 04:03:53.785196

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: agm005655090).

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 agm005655090
data_agm005655090
_cell_length_a     5.01612
_cell_length_b     7.93870
_cell_length_c     10.65004
_cell_angle_alpha  72.63567
_cell_angle_beta   76.37904
_cell_angle_gamma  71.58313
_cell_volume       379.34378
_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 0.91702 0.41715 0.74880 1.00000
  Nd2 Nd 0.08298 0.58285 0.25120 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.33376 0.33252 0.99995 1.00000
  Dy3 Dy 0.41525 0.91906 0.25044 1.00000
  Dy4 Dy 0.58475 0.08094 0.74956 1.00000
  Dy5 Dy 0.66624 0.66748 0.00005 1.00000
  Er1 Er 0.83203 0.83575 0.50019 1.00000
  Er2 Er 0.24878 0.75220 0.75025 1.00000
  Er3 Er 0.75122 0.24780 0.24975 1.00000
  Er4 Er 0.16797 0.16425 0.49981 1.00000
  Er5 Er 0.00000 0.00000 0.00000 1.00000

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