Hf5HN4

Alexandria ALEX

Alex-ID: agm006528005 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Hf5HN4

Alex-ID

agm006528005

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

116.43

Å³

晶胞参数 a

8.4960

晶胞参数 b

8.4960

晶胞参数 c

8.4960

α 角

158.45

β 角

148.83

γ 角

38.21

组成

元素组成（原子分数）

组成信息

化学式

Hf5HN4

5.00 · 50.0%

1.00 · 10.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0511

eV/atom

形成能

-1.6384

eV/atom

校正后总能量

-101.2005

原始总能量

-101.2005

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

2.2070

总磁矩

0.0001

μB

其他信息

原型 ID

AB4C5_34_spg71

分解产物

Hf2HN HfN

计算时间

2024-05-14 01:57:23.987774

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: agm006528005).

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 agm006528005
data_agm006528005
_cell_length_a     8.49602
_cell_length_b     8.49602
_cell_length_c     8.49602
_cell_angle_alpha  158.44574
_cell_angle_beta   148.83408
_cell_angle_gamma  38.21062
_cell_volume       116.43345
_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 0.40024 0.90024 0.50000 1.00000
  Hf2 Hf 0.19759 0.69759 0.50000 1.00000
  Hf3 Hf 0.80241 0.30241 0.50000 1.00000
  Hf4 Hf 0.00000 0.50000 0.50000 1.00000
  Hf5 Hf 0.59976 0.09976 0.50000 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  N1 N 0.10210 0.10210 0.00000 1.00000
  N2 N 0.70181 0.70181 0.00000 1.00000
  N3 N 0.29819 0.29819 0.00000 1.00000
  N4 N 0.89790 0.89790 0.00000 1.00000

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