导航

HEAS Data Platform · 材料科学计算数据库

Hf2N2O

Alexandria ALEX

Alex-ID: agm005229885 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Hf2N2O
Alex-ID
agm005229885
元素数
3
位点数
20
空间群
Pnma (#62)
晶系
orthorhombic
体积
221.49
ų
晶胞参数 a
3.0965
Å
晶胞参数 b
8.4315
Å
晶胞参数 c
8.4835
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
Hf2N2O
Hf
8.00 · 40.0%
N
8.00 · 40.0%
O
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-2.4374
eV/atom
校正后总能量
-211.8272
eV
原始总能量
-209.0181
eV

电子结构

间接带隙
0.1064
eV
直接带隙
0.1064
eV
费米能级态密度
0.2795
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_39_spg62

分解产物

Hf2N2O

计算时间

2023-05-08 05:52:41.840326

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: agm005229885).

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 agm005229885
data_agm005229885
_cell_length_a     3.09646
_cell_length_b     8.43153
_cell_length_c     8.48351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       221.48687
_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
  Hf1 Hf 0.25000 0.17851 0.00427 1.00000
  Hf2 Hf 0.25000 0.50118 0.18131 1.00000
  Hf3 Hf 0.75000 0.00118 0.31869 1.00000
  Hf4 Hf 0.75000 0.67851 0.49573 1.00000
  Hf5 Hf 0.25000 0.32149 0.50427 1.00000
  Hf6 Hf 0.25000 0.99882 0.68131 1.00000
  Hf7 Hf 0.75000 0.49882 0.81869 1.00000
  Hf8 Hf 0.75000 0.82149 0.99573 1.00000
  N1 N 0.75000 0.36641 0.04785 1.00000
  N2 N 0.25000 0.94419 0.12447 1.00000
  N3 N 0.75000 0.44419 0.37553 1.00000
  N4 N 0.25000 0.86641 0.45215 1.00000
  N5 N 0.75000 0.13359 0.54785 1.00000
  N6 N 0.25000 0.55581 0.62447 1.00000
  N7 N 0.75000 0.05581 0.87553 1.00000
  N8 N 0.25000 0.63359 0.95215 1.00000
  O1 O 0.75000 0.68854 0.22453 1.00000
  O2 O 0.25000 0.18854 0.27547 1.00000
  O3 O 0.75000 0.81146 0.72453 1.00000
  O4 O 0.25000 0.31146 0.77547 1.00000
获取直接链接