HfU2N3

Alexandria ALEX

Alex-ID: agm040404026 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

HfU2N3

Alex-ID

agm040404026

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

323.01

Å³

晶胞参数 a

11.1048

晶胞参数 b

10.5870

晶胞参数 c

5.8395

α 角

79.34

β 角

69.54

γ 角

31.12

组成

元素组成（原子分数）

组成信息

化学式

HfU2N3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0119

eV/atom

形成能

-1.6684

eV/atom

校正后总能量

-265.5902

原始总能量

-265.5902

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

35.5068

总磁矩

11.4020

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

HfU7N8 Hf3U5N8

计算时间

2024-12-05 12:49:51

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: agm040404026).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040404026
data_agm040404026
_cell_length_a     11.10484
_cell_length_b     10.58695
_cell_length_c     5.83950
_cell_angle_alpha  79.34290
_cell_angle_beta   69.54050
_cell_angle_gamma  31.11660
_cell_volume       323.00700
_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 0.91641 0.91641 0.08359 1.00000
  Hf2 Hf 0.33359 0.33359 0.16641 1.00000
  Hf3 Hf 0.16641 0.16641 0.33359 1.00000
  Hf4 Hf 0.08359 0.08359 0.91641 1.00000
  U1 U 0.99908 0.99908 0.50092 1.00000
  U2 U 0.41696 0.41696 0.58304 1.00000
  U3 U 0.83304 0.83304 0.66696 1.00000
  U4 U 0.25092 0.25092 0.74908 1.00000
  U5 U 0.74908 0.74908 0.25092 1.00000
  U6 U 0.66696 0.66696 0.83304 1.00000
  U7 U 0.58304 0.58304 0.41696 1.00000
  U8 U 0.50092 0.50092 0.99908 1.00000
  N1 N 0.66214 0.16589 0.85574 1.00000
  N2 N 0.16589 0.66214 0.31623 1.00000
  N3 N 0.58786 0.08411 0.39426 1.00000
  N4 N 0.08411 0.58786 0.93377 1.00000
  N5 N 0.48053 0.01947 0.01947 1.00000
  N6 N 0.01947 0.48053 0.48053 1.00000
  N7 N 0.93377 0.39426 0.08411 1.00000
  N8 N 0.39426 0.93377 0.58786 1.00000
  N9 N 0.31623 0.85574 0.16589 1.00000
  N10 N 0.85574 0.31623 0.66214 1.00000
  N11 N 0.76947 0.23053 0.23053 1.00000
  N12 N 0.23053 0.76947 0.76947 1.00000

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