导航

HEAS Data Platform · 材料科学计算数据库

YNbN2

Alexandria ALEX

Alex-ID: agm005671587 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
YNbN2
Alex-ID
agm005671587
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
205.41
ų
晶胞参数 a
3.2812
Å
晶胞参数 b
5.6971
Å
晶胞参数 c
10.9887
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
YNbN2
Y
4.00 · 25.0%
Nb
4.00 · 25.0%
N
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
-1.5641
eV/atom
校正后总能量
-154.7767
eV
原始总能量
-154.7767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0603
eV
费米能级态密度
3.5071
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_1402_spg62

分解产物

YNbN2

计算时间

2023-07-13 03:39:21.922505

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: agm005671587).

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 agm005671587
data_agm005671587
_cell_length_a     3.28116
_cell_length_b     5.69707
_cell_length_c     10.98875
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       205.41268
_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
  Y1 Y 0.75000 0.08884 0.13826 1.00000
  Y2 Y 0.25000 0.91116 0.86174 1.00000
  Y3 Y 0.75000 0.58884 0.36174 1.00000
  Y4 Y 0.25000 0.41116 0.63826 1.00000
  Nb1 Nb 0.25000 0.58626 0.10897 1.00000
  Nb2 Nb 0.25000 0.08626 0.39103 1.00000
  Nb3 Nb 0.75000 0.41374 0.89103 1.00000
  Nb4 Nb 0.75000 0.91374 0.60897 1.00000
  N1 N 0.75000 0.24702 0.49413 1.00000
  N2 N 0.25000 0.75298 0.50587 1.00000
  N3 N 0.75000 0.74702 0.00587 1.00000
  N4 N 0.25000 0.25298 0.99413 1.00000
  N5 N 0.75000 0.15829 0.75542 1.00000
  N6 N 0.25000 0.34171 0.25542 1.00000
  N7 N 0.75000 0.65829 0.74458 1.00000
  N8 N 0.25000 0.84171 0.24458 1.00000
获取直接链接