导航

HEAS Data Platform · 材料科学计算数据库

Y5NbN6

Alexandria ALEX

Alex-ID: agm006137125 · 空间群: C2/m (#12)

基础信息

化学式
Y5NbN6
Alex-ID
agm006137125
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
167.18
ų
晶胞参数 a
5.8904
Å
晶胞参数 b
5.9017
Å
晶胞参数 c
5.8945
Å
α 角
59.96
°
β 角
80.37
°
γ 角
70.47
°

组成

元素组成(原子分数)
组成信息
化学式
Y5NbN6
Y
5.00 · 41.7%
Nb
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0321
eV/atom
形成能
-1.7534
eV/atom
校正后总能量
-111.1401
eV
原始总能量
-111.1401
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0735
eV
费米能级态密度
2.5875
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_8_spg12

分解产物

YNbN2 YN

计算时间

2023-09-02 20:51:40.312237

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: agm006137125).

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 agm006137125
data_agm006137125
_cell_length_a     5.89040
_cell_length_b     5.90175
_cell_length_c     5.89453
_cell_angle_alpha  59.95947
_cell_angle_beta   80.36519
_cell_angle_gamma  70.46844
_cell_volume       167.18182
_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 0.50000 0.16590 0.66820 1.00000
  Y2 Y 0.00000 0.33316 0.33368 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 1.00000 0.66684 0.66632 1.00000
  Y5 Y 0.50000 0.83410 0.33180 1.00000
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  N1 N 0.76285 0.07940 0.31461 1.00000
  N2 N 0.23715 0.60599 0.31461 1.00000
  N3 N 0.24005 0.23574 1.00000 1.00000
  N4 N 0.75995 0.76426 0.00000 1.00000
  N5 N 0.76285 0.39401 0.68539 1.00000
  N6 N 0.23715 0.92060 0.68539 1.00000
获取直接链接