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DyNb3N4

Alexandria ALEX

Alex-ID: agm017886648 · 空间群: P6_3/mmc (#194)

基础信息

化学式
DyNb3N4
Alex-ID
agm017886648
元素数
3
位点数
16
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
187.41
ų
晶胞参数 a
3.1927
Å
晶胞参数 b
3.1927
Å
晶胞参数 c
21.2293
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
DyNb3N4
Dy
2.00 · 12.5%
Nb
6.00 · 37.5%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.1661
eV/atom
形成能
-1.2810
eV/atom
校正后总能量
-153.7424
eV
原始总能量
-153.7424
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0350
eV
费米能级态密度
6.7939
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_75_spg194

分解产物

DyNbN2 NbN

计算时间

2024-08-14 14:22:40.897362

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: agm017886648).

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 agm017886648
data_agm017886648
_cell_length_a     3.19271
_cell_length_b     3.19271
_cell_length_c     21.22925
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       187.40667
_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 0.66667 0.33333 0.75000 1.00000
  Dy2 Dy 0.33333 0.66667 0.25000 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.00000 0.00000 0.50000 1.00000
  Nb3 Nb 0.33333 0.66667 0.88030 1.00000
  Nb4 Nb 0.66667 0.33333 0.11970 1.00000
  Nb5 Nb 0.66667 0.33333 0.38030 1.00000
  Nb6 Nb 0.33333 0.66667 0.61970 1.00000
  N1 N 0.66667 0.33333 0.94107 1.00000
  N2 N 0.33333 0.66667 0.05893 1.00000
  N3 N 0.33333 0.66667 0.44107 1.00000
  N4 N 0.66667 0.33333 0.55893 1.00000
  N5 N 0.00000 0.00000 0.82235 1.00000
  N6 N 0.00000 0.00000 0.17765 1.00000
  N7 N 0.00000 0.00000 0.32235 1.00000
  N8 N 0.00000 0.00000 0.67765 1.00000
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