导航

HEAS Data Platform · 材料科学计算数据库

YTi3(NbN3)2

Alexandria ALEX

Alex-ID: agm045379000 · 空间群: C2/m (#12)

基础信息

化学式
YTi3(NbN3)2
Alex-ID
agm045379000
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
129.74
ų
晶胞参数 a
5.4035
Å
晶胞参数 b
5.4035
Å
晶胞参数 c
5.4439
Å
α 角
80.54
°
β 角
80.54
°
γ 角
120.17
°

组成

元素组成(原子分数)
组成信息
化学式
YTi3(NbN3)2
Y
1.00 · 8.3%
Ti
3.00 · 25.0%
Nb
2.00 · 16.7%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1137
eV/atom
形成能
-1.5817
eV/atom
校正后总能量
-116.9830
eV
原始总能量
-116.9830
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.5316
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_1_spg12

分解产物

YNbN2 TiN NbN

计算时间

2024-08-14 21:32:31.172794

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: agm045379000).

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 agm045379000
data_agm045379000
_cell_length_a     5.40353
_cell_length_b     5.40353
_cell_length_c     5.44390
_cell_angle_alpha  80.53998
_cell_angle_beta   80.53998
_cell_angle_gamma  120.17182
_cell_volume       129.73993
_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 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.82997 0.17003 0.50000 1.00000
  Ti2 Ti 0.17003 0.82997 0.50000 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  Nb1 Nb 0.66921 0.33079 0.00000 1.00000
  Nb2 Nb 0.33079 0.66921 0.00000 1.00000
  N1 N 0.56739 0.90738 0.27503 1.00000
  N2 N 0.74552 0.74552 0.73111 1.00000
  N3 N 0.43261 0.09262 0.72497 1.00000
  N4 N 0.90738 0.56739 0.27503 1.00000
  N5 N 0.25448 0.25448 0.26889 1.00000
  N6 N 0.09262 0.43261 0.72497 1.00000
获取直接链接