导航

HEAS Data Platform · 材料科学计算数据库

Dy2Np3V2

Alexandria ALEX

Alex-ID: agm009359016 · 空间群: P-1 (#2)

基础信息

化学式
Dy2Np3V2
Alex-ID
agm009359016
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
151.01
ų
晶胞参数 a
5.3375
Å
晶胞参数 b
5.3568
Å
晶胞参数 c
6.7564
Å
α 角
78.73
°
β 角
53.04
°
γ 角
80.03
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2Np3V2
Dy
2.00 · 28.6%
Np
3.00 · 42.9%
V
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.3732
eV/atom
形成能
0.3732
eV/atom
校正后总能量
-63.6546
eV
原始总能量
-63.6546
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
14.4072
总磁矩
0.9102
μB

其他信息

原型 ID

A2B2C3_240_spg2

分解产物

Dy Np V

计算时间

2024-03-19 06:12:42

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: agm009359016).

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 agm009359016
data_agm009359016
_cell_length_a     5.33752
_cell_length_b     5.35684
_cell_length_c     6.75636
_cell_angle_alpha  78.73122
_cell_angle_beta   53.04160
_cell_angle_gamma  80.02567
_cell_volume       151.00526
_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 0.83080 0.27524 0.95707 1.00000
  Dy2 Dy 0.16920 0.72476 0.04293 1.00000
  Np1 Np 0.50000 0.00000 0.50000 1.00000
  Np2 Np 0.64503 0.35785 0.56892 1.00000
  Np3 Np 0.35497 0.64215 0.43108 1.00000
  V1 V 0.87884 0.81492 0.69640 1.00000
  V2 V 0.12116 0.18508 0.30360 1.00000
获取直接链接