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Dy2Er3NpN6

Alexandria ALEX

Alex-ID: agm046446562 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Dy2Er3NpN6
Alex-ID
agm046446562
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
172.25
ų
晶胞参数 a
5.9568
Å
晶胞参数 b
5.9568
Å
晶胞参数 c
5.9459
Å
α 角
80.42
°
β 角
99.58
°
γ 角
59.98
°

组成

元素组成（原子分数）
组成信息
化学式
Dy2Er3NpN6
Dy
2.00 · 16.7%
Er
3.00 · 25.0%
Np
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0034
eV/atom
形成能
-1.8318
eV/atom
校正后总能量
-105.5336
eV
原始总能量
-105.5336
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
7.6472
总磁矩
2.7518
μB

其他信息

原型 ID

AB2C3D6_175_spg12

分解产物

Dy5NpN6 ErN NpN

计算时间

2025-03-01 09:06:44

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: agm046446562).

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 agm046446562
data_agm046446562
_cell_length_a     5.95680
_cell_length_b     5.95680
_cell_length_c     5.94590
_cell_angle_alpha  80.41668
_cell_angle_beta   99.58332
_cell_angle_gamma  59.98013
_cell_volume       172.24830
_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 0.33343 0.33343 0.00000 1.00000
  Dy2 Dy 0.66657 0.66657 0.00000 1.00000
  Er1 Er 0.16793 0.16793 0.50000 1.00000
  Er2 Er 0.83207 0.83207 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  N1 N 0.40312 0.91750 0.24718 1.00000
  N2 N 0.23754 0.76246 0.75660 1.00000
  N3 N 0.59688 0.08250 0.75282 1.00000
  N4 N 0.08250 0.59688 0.24718 1.00000
  N5 N 0.76246 0.23754 0.24340 1.00000
  N6 N 0.91750 0.40312 0.75282 1.00000
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