Hf8ReN2

Alexandria ALEX

Alex-ID: agm003525554 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Hf8ReN2

Alex-ID

agm003525554

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

218.93

Å³

晶胞参数 a

5.7324

晶胞参数 b

6.9813

晶胞参数 c

6.9813

α 角

53.27

β 角

79.17

γ 角

79.17

组成

元素组成（原子分数）

组成信息

化学式

Hf8ReN2

8.00 · 72.7%

1.00 · 9.1%

2.00 · 18.2%

能量与稳定性

凸包上方能量

0.4174

eV/atom

形成能

-0.4279

eV/atom

校正后总能量

-112.6879

原始总能量

-112.6878

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.7566

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C8_311_spg12

分解产物

Hf7Re2 Hf3N Hf21Re25

计算时间

2022-03-16 04:24:38.806085

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: agm003525554).

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

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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 agm003525554
data_agm003525554
_cell_length_a     5.73241
_cell_length_b     6.98135
_cell_length_c     6.98135
_cell_angle_alpha  53.27304
_cell_angle_beta   79.16837
_cell_angle_gamma  79.16837
_cell_volume       218.92730
_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 0.27759 0.34770 0.84906 1.00000
  Hf2 Hf 0.72241 0.15094 0.65230 1.00000
  Hf3 Hf 0.28082 0.81051 0.81051 1.00000
  Hf4 Hf 0.71918 0.18949 0.18949 1.00000
  Hf5 Hf 0.27759 0.84906 0.34770 1.00000
  Hf6 Hf 0.72241 0.65230 0.15094 1.00000
  Hf7 Hf 0.79789 0.63362 0.63362 1.00000
  Hf8 Hf 0.20211 0.36638 0.36638 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  N1 N 0.65035 0.80050 0.80050 1.00000
  N2 N 0.34965 0.19950 0.19950 1.00000

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