Hf3BSe2

Alexandria ALEX

Alex-ID: agm005836670 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Hf3BSe2

Alex-ID

agm005836670

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

438.14

Å³

晶胞参数 a

6.4868

晶胞参数 b

6.4868

晶胞参数 c

11.6041

α 角

101.07

β 角

101.07

γ 角

108.25

组成

元素组成（原子分数）

组成信息

化学式

Hf3BSe2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0439

eV/atom

形成能

-1.0146

eV/atom

校正后总能量

-198.4255

原始总能量

-198.4255

电子结构

间接带隙

0.0000

直接带隙

0.0071

费米能级态密度

8.4913

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_36_spg70

分解产物

Hf2BSe HfSe

计算时间

2023-08-07 05:23:55.743847

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: agm005836670).

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 agm005836670
data_agm005836670
_cell_length_a     6.48685
_cell_length_b     6.48685
_cell_length_c     11.60413
_cell_angle_alpha  101.06761
_cell_angle_beta   101.06761
_cell_angle_gamma  108.25162
_cell_volume       438.13899
_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 0.16023 0.70823 0.81584 1.00000
  Hf2 Hf 0.65561 0.10762 0.81584 1.00000
  Hf3 Hf 0.08977 0.04177 0.68416 1.00000
  Hf4 Hf 0.59439 0.64238 0.68416 1.00000
  Hf5 Hf 0.05343 0.55343 0.50000 1.00000
  Hf6 Hf 0.44657 0.94657 0.50000 1.00000
  Hf7 Hf 0.35762 0.40561 0.31584 1.00000
  Hf8 Hf 0.95823 0.91023 0.31584 1.00000
  Hf9 Hf 0.89238 0.34439 0.18416 1.00000
  Hf10 Hf 0.29177 0.83977 0.18416 1.00000
  Hf11 Hf 0.19657 0.19657 1.00000 1.00000
  Hf12 Hf 0.80343 0.80343 0.00000 1.00000
  B1 B 0.91633 0.91633 0.83266 1.00000
  B2 B 0.33367 0.83367 0.66733 1.00000
  B3 B 0.16633 0.66633 0.33267 1.00000
  B4 B 0.08367 0.08367 0.16734 1.00000
  Se1 Se 0.99416 0.49416 0.98831 1.00000
  Se2 Se 0.42086 0.42086 0.84172 1.00000
  Se3 Se 0.82914 0.32914 0.65828 1.00000
  Se4 Se 0.25584 0.25584 0.51169 1.00000
  Se5 Se 0.74416 0.74416 0.48831 1.00000
  Se6 Se 0.67086 0.17086 0.34172 1.00000
  Se7 Se 0.57914 0.57914 0.15828 1.00000
  Se8 Se 0.50584 0.00584 0.01169 1.00000

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