Dy4HoN5

Alexandria ALEX

Alex-ID: agm064810232 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Dy4HoN5

Alex-ID

agm064810232

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

147.54

Å³

晶胞参数 a

9.1774

晶胞参数 b

9.1774

晶胞参数 c

9.1774

α 角

158.22

β 角

149.00

γ 角

38.21

组成

元素组成（原子分数）

组成信息

化学式

Dy4HoN5

4.00 · 40.0%

1.00 · 10.0%

5.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.9004

eV/atom

校正后总能量

-81.7601

原始总能量

-81.7601

电子结构

间接带隙

0.0585

直接带隙

0.4054

费米能级态密度

0.2352

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

Dy4HoN5

计算时间

2024-10-27 07:54:39.948873

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: agm064810232).

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 agm064810232
data_agm064810232
_cell_length_a     9.17737
_cell_length_b     9.17737
_cell_length_c     9.17737
_cell_angle_alpha  158.21562
_cell_angle_beta   148.99680
_cell_angle_gamma  38.21216
_cell_volume       147.54466
_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 0.09979 0.59979 0.50000 1.00000
  Dy2 Dy 0.69984 0.19984 0.50000 1.00000
  Dy3 Dy 0.30016 0.80016 0.50000 1.00000
  Dy4 Dy 0.90021 0.40021 0.50000 1.00000
  Ho1 Ho 0.50000 0.00000 0.50000 1.00000
  N1 N 0.40063 0.40063 0.00000 1.00000
  N2 N 0.20011 0.20011 0.00000 1.00000
  N3 N 0.79989 0.79989 0.00000 1.00000
  N4 N 0.00000 0.00000 0.00000 1.00000
  N5 N 0.59937 0.59937 0.00000 1.00000

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