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Hf3N2O3

Alexandria ALEX

Alex-ID: agm003219829 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Hf3N2O3
Alex-ID
agm003219829
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
225.52
ų
晶胞参数 a
5.6490
Å
晶胞参数 b
5.6490
Å
晶胞参数 c
10.5696
Å
α 角
90.00
°
β 角
90.00
°
γ 角
138.04
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3N2O3
Hf
6.00 · 37.5%
N
4.00 · 25.0%
O
6.00 · 37.5%

能量与稳定性

凸包上方能量
0.0038
eV/atom
形成能
-3.1166
eV/atom
校正后总能量
-171.1450
eV
原始总能量
-166.9312
eV

电子结构

间接带隙
3.2819
eV
直接带隙
3.4225
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_2_spg8

分解产物

Hf3N2O3

计算时间

2021-12-06 11:26:10.575302

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: agm003219829).

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 agm003219829
data_agm003219829
_cell_length_a     5.64899
_cell_length_b     5.64899
_cell_length_c     10.56964
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  138.03961
_cell_volume       225.51689
_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 0.80817 0.19183 0.25000 1.00000
  Hf2 Hf 0.85602 0.14398 0.94332 1.00000
  Hf3 Hf 0.85602 0.14398 0.55668 1.00000
  Hf4 Hf 0.19183 0.80817 0.75000 1.00000
  Hf5 Hf 0.14398 0.85602 0.05668 1.00000
  Hf6 Hf 0.14398 0.85602 0.44332 1.00000
  N1 N 0.69936 0.30064 0.42107 1.00000
  N2 N 0.69936 0.30064 0.07893 1.00000
  N3 N 0.30064 0.69936 0.57893 1.00000
  N4 N 0.30064 0.69936 0.92107 1.00000
  O1 O 0.75180 0.24820 0.75000 1.00000
  O2 O 0.95651 0.04349 0.11601 1.00000
  O3 O 0.95651 0.04349 0.38399 1.00000
  O4 O 0.24820 0.75180 0.25000 1.00000
  O5 O 0.04349 0.95651 0.88399 1.00000
  O6 O 0.04349 0.95651 0.61601 1.00000
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