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NdDy5As6

Alexandria ALEX

Alex-ID: agm027469080 · 空间群: C2/m (#12)

基础信息

化学式
NdDy5As6
Alex-ID
agm027469080
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
302.17
ų
晶胞参数 a
9.2665
Å
晶胞参数 b
9.2665
Å
晶胞参数 c
8.2910
Å
α 角
77.07
°
β 角
102.93
°
γ 角
154.15
°

组成

元素组成(原子分数)
组成信息
化学式
NdDy5As6
Nd
1.00 · 8.3%
Dy
5.00 · 41.7%
As
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0053
eV/atom
形成能
-1.5264
eV/atom
校正后总能量
-74.0053
eV
原始总能量
-74.0053
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0043
eV
费米能级态密度
1.3564
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

DyAs NdAs

计算时间

2025-02-06 21:13:20

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: agm027469080).

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 agm027469080
data_agm027469080
_cell_length_a     9.26646
_cell_length_b     9.26646
_cell_length_c     8.29097
_cell_angle_alpha  77.07045
_cell_angle_beta   102.92955
_cell_angle_gamma  154.14561
_cell_volume       302.16753
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.83375 0.16625 0.66769 1.00000
  Dy3 Dy 0.16625 0.83375 0.33231 1.00000
  Dy4 Dy 0.83252 0.16748 0.16573 1.00000
  Dy5 Dy 0.16748 0.83252 0.83427 1.00000
  As1 As 0.33082 0.66918 0.41537 1.00000
  As2 As 0.66664 0.33336 0.08305 1.00000
  As3 As 0.66918 0.33082 0.58463 1.00000
  As4 As 0.00043 0.99957 0.75681 1.00000
  As5 As 0.99957 0.00043 0.24319 1.00000
  As6 As 0.33336 0.66664 0.91695 1.00000
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