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Dy2NpN3

Alexandria ALEX

Alex-ID: agm017411203 · 空间群: C2/m (#12)

基础信息

化学式
Dy2NpN3
Alex-ID
agm017411203
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
175.69
ų
晶胞参数 a
5.9916
Å
晶胞参数 b
5.9916
Å
晶胞参数 c
5.9961
Å
α 角
80.42
°
β 角
99.58
°
γ 角
59.96
°

组成

元素组成(原子分数)
组成信息
化学式
Dy2NpN3
Dy
4.00 · 33.3%
Np
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0112
eV/atom
形成能
-1.6892
eV/atom
校正后总能量
-112.2816
eV
原始总能量
-112.2816
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0089
eV
费米能级态密度
13.7034
总磁矩
6.3851
μB

其他信息

原型 ID

AB2C3_144_spg12

分解产物

Dy5NpN6 NpN

计算时间

2025-04-15 07:17:49

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: agm017411203).

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 agm017411203
data_agm017411203
_cell_length_a     5.99161
_cell_length_b     5.99161
_cell_length_c     5.99606
_cell_angle_alpha  80.41757
_cell_angle_beta   99.58243
_cell_angle_gamma  59.95751
_cell_volume       175.69157
_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 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.83467 0.83467 0.50000 1.00000
  Dy4 Dy 0.16533 0.16533 0.50000 1.00000
  Np1 Np 0.66684 0.66684 0.00000 1.00000
  Np2 Np 0.33316 0.33316 0.00000 1.00000
  N1 N 0.73771 0.26229 0.24115 1.00000
  N2 N 0.26229 0.73771 0.75885 1.00000
  N3 N 0.07980 0.57747 0.23938 1.00000
  N4 N 0.42253 0.92020 0.23938 1.00000
  N5 N 0.57747 0.07980 0.76062 1.00000
  N6 N 0.92020 0.42253 0.76062 1.00000
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